Default is to use a total of 8 processors: 8 via shared-memory 1 via Linda Entering Link 1 = C:\G09W\l1.exe PID= 12004. Copyright (c) 1988,1990,1992,1993,1995,1998,2003,2009,2013, Gaussian, Inc. All Rights Reserved. This is part of the Gaussian(R) 09 program. It is based on the Gaussian(R) 03 system (copyright 2003, Gaussian, Inc.), the Gaussian(R) 98 system (copyright 1998, Gaussian, Inc.), the Gaussian(R) 94 system (copyright 1995, Gaussian, Inc.), the Gaussian 92(TM) system (copyright 1992, Gaussian, Inc.), the Gaussian 90(TM) system (copyright 1990, Gaussian, Inc.), the Gaussian 88(TM) system (copyright 1988, Gaussian, Inc.), the Gaussian 86(TM) system (copyright 1986, Carnegie Mellon University), and the Gaussian 82(TM) system (copyright 1983, Carnegie Mellon University). Gaussian is a federally registered trademark of Gaussian, Inc. This software contains proprietary and confidential information, including trade secrets, belonging to Gaussian, Inc. This software is provided under written license and may be used, copied, transmitted, or stored only in accord with that written license. The following legend is applicable only to US Government contracts under FAR: RESTRICTED RIGHTS LEGEND Use, reproduction and disclosure by the US Government is subject to restrictions as set forth in subparagraphs (a) and (c) of the Commercial Computer Software - Restricted Rights clause in FAR 52.227-19. Gaussian, Inc. 340 Quinnipiac St., Bldg. 40, Wallingford CT 06492 --------------------------------------------------------------- Warning -- This program may not be used in any manner that competes with the business of Gaussian, Inc. or will provide assistance to any competitor of Gaussian, Inc. The licensee of this program is prohibited from giving any competitor of Gaussian, Inc. access to this program. By using this program, the user acknowledges that Gaussian, Inc. is engaged in the business of creating and licensing software in the field of computational chemistry and represents and warrants to the licensee that it is not a competitor of Gaussian, Inc. and that it will not use this program in any manner prohibited above. --------------------------------------------------------------- Cite this work as: Gaussian 09, Revision D.01, M. J. Frisch, G. W. Trucks, H. B. Schlegel, G. E. Scuseria, M. A. Robb, J. R. Cheeseman, G. Scalmani, V. Barone, B. Mennucci, G. A. Petersson, H. Nakatsuji, M. Caricato, X. Li, H. P. Hratchian, A. F. Izmaylov, J. Bloino, G. Zheng, J. L. Sonnenberg, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, T. Vreven, J. A. Montgomery, Jr., J. E. Peralta, F. Ogliaro, M. Bearpark, J. J. Heyd, E. Brothers, K. N. Kudin, V. N. Staroverov, T. Keith, R. Kobayashi, J. Normand, K. Raghavachari, A. Rendell, J. C. Burant, S. S. Iyengar, J. Tomasi, M. Cossi, N. Rega, J. M. Millam, M. Klene, J. E. Knox, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, R. L. Martin, K. Morokuma, V. G. Zakrzewski, G. A. Voth, P. Salvador, J. J. Dannenberg, S. Dapprich, A. D. Daniels, O. Farkas, J. B. Foresman, J. V. Ortiz, J. Cioslowski, and D. J. Fox, Gaussian, Inc., Wallingford CT, 2013. ****************************************** Gaussian 09: EM64W-G09RevD.01 13-Apr-2013 02-May-2019 ****************************************** %chk=\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_br_bridge _of_1.chk Default route: MaxDisk=10GB ---------------------------------------------------------------------- # opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfinput integral =grid=ultrafine pseudo=read ---------------------------------------------------------------------- 1/14=-1,18=20,19=15,26=4,38=1,57=2/1,3; 2/9=110,12=2,17=6,18=5,40=1/2; 3/5=7,11=2,16=1,17=8,24=10,25=1,30=1,71=1,74=-5,75=-5/1,2,3; 4//1; 5/5=2,38=5/2; 6/7=3,28=1,40=1/1,7; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(2); 2/9=110/2; 99//99; 2/9=110/2; 3/5=7,6=1,11=2,16=1,17=8,25=1,30=1,71=1,74=-5,75=-5,82=7/1,2,3; 4/5=5,16=3,69=1/1; 5/5=2,38=5/2; 7//1,2,3,16; 1/14=-1,18=20,19=15,26=4/3(-5); 2/9=110/2; 6/7=3,19=2,28=1,40=1/1,7; 99/9=1/99; -------- BRIDGE 1 -------- Symbolic Z-matrix: Charge = 0 Multiplicity = 1 Al -0.88378 0. 0. Al 0.88378 0. 0. Cl -1.97319 1.95724 0. Cl 1.97319 -1.95724 0. Cl 1.97319 1.95724 0. Cl -1.97319 -1.95724 0. Br 0. 0. 0.9748 Br 0. 0. -0.9748 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.24 estimate D2E/DX2 ! ! R2 R(1,6) 2.24 estimate D2E/DX2 ! ! R3 R(1,7) 1.3158 estimate D2E/DX2 ! ! R4 R(1,8) 1.3158 estimate D2E/DX2 ! ! R5 R(2,4) 2.24 estimate D2E/DX2 ! ! R6 R(2,5) 2.24 estimate D2E/DX2 ! ! R7 R(2,7) 1.3158 estimate D2E/DX2 ! ! R8 R(2,8) 1.3158 estimate D2E/DX2 ! ! A1 A(3,1,6) 121.7987 estimate D2E/DX2 ! ! A2 A(3,1,7) 109.0665 estimate D2E/DX2 ! ! A3 A(3,1,8) 109.0665 estimate D2E/DX2 ! ! A4 A(6,1,7) 109.0665 estimate D2E/DX2 ! ! A5 A(6,1,8) 109.0665 estimate D2E/DX2 ! ! A6 A(7,1,8) 95.6074 estimate D2E/DX2 ! ! A7 A(4,2,5) 121.7987 estimate D2E/DX2 ! ! A8 A(4,2,7) 109.0665 estimate D2E/DX2 ! ! A9 A(4,2,8) 109.0665 estimate D2E/DX2 ! ! A10 A(5,2,7) 109.0665 estimate D2E/DX2 ! ! A11 A(5,2,8) 109.0665 estimate D2E/DX2 ! ! A12 A(7,2,8) 95.6074 estimate D2E/DX2 ! ! A13 A(1,7,2) 84.3926 estimate D2E/DX2 ! ! A14 A(1,8,2) 84.3926 estimate D2E/DX2 ! ! D1 D(3,1,7,2) -112.4094 estimate D2E/DX2 ! ! D2 D(6,1,7,2) 112.4094 estimate D2E/DX2 ! ! D3 D(8,1,7,2) 0.0 estimate D2E/DX2 ! ! D4 D(3,1,8,2) 112.4094 estimate D2E/DX2 ! ! D5 D(6,1,8,2) -112.4094 estimate D2E/DX2 ! ! D6 D(7,1,8,2) 0.0 estimate D2E/DX2 ! ! D7 D(4,2,7,1) -112.4094 estimate D2E/DX2 ! ! D8 D(5,2,7,1) 112.4094 estimate D2E/DX2 ! ! D9 D(8,2,7,1) 0.0 estimate D2E/DX2 ! ! D10 D(4,2,8,1) 112.4094 estimate D2E/DX2 ! ! D11 D(5,2,8,1) -112.4094 estimate D2E/DX2 ! ! D12 D(7,2,8,1) 0.0 estimate D2E/DX2 ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-06 Number of steps in this run= 44 maximum allowed number of steps= 100. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.883778 0.000000 0.000000 2 13 0 0.883778 0.000000 0.000000 3 17 0 -1.973191 1.957237 0.000000 4 17 0 1.973191 -1.957237 0.000000 5 17 0 1.973191 1.957237 0.000000 6 17 0 -1.973191 -1.957237 0.000000 7 35 0 0.000000 0.000000 0.974798 8 35 0 0.000000 0.000000 -0.974798 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.767556 0.000000 3 Cl 2.240000 3.463099 0.000000 4 Cl 3.463099 2.240000 5.558512 0.000000 5 Cl 3.463099 2.240000 3.946383 3.914475 0.000000 6 Cl 2.240000 3.463099 3.914475 3.946383 5.558512 7 Br 1.315787 1.315787 2.945249 2.945249 2.945249 8 Br 1.315787 1.315787 2.945249 2.945249 2.945249 6 7 8 6 Cl 0.000000 7 Br 2.945249 0.000000 8 Br 2.945249 1.949596 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.883778 0.000000 0.000000 2 13 0 0.883778 0.000000 0.000000 3 17 0 -1.973191 1.957237 0.000000 4 17 0 1.973191 -1.957237 0.000000 5 17 0 1.973191 1.957237 0.000000 6 17 0 -1.973191 -1.957237 0.000000 7 35 0 0.000000 0.000000 0.974798 8 35 0 0.000000 0.000000 -0.974798 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7369049 0.6859735 0.4501930 General basis read from cards: (5D, 7F) ====================================================================================================== Pseudopotential Parameters ====================================================================================================== Center Atomic Valence Angular Power Number Number Electrons Momentum of R Exponent Coefficient SO-Coeffient ====================================================================================================== 1 13 No pseudopotential on this center. 2 13 No pseudopotential on this center. 3 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 4 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 5 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 6 17 7 D and up 1 94.8130000 -10.00000000 0.00000000 2 165.6440000 66.27291700 0.00000000 2 30.8317000 -28.96859500 0.00000000 2 10.5841000 -12.86633700 0.00000000 2 3.7704000 -1.71021700 0.00000000 S - D 0 128.8391000 3.00000000 0.00000000 1 120.3786000 12.85285100 0.00000000 2 63.5622000 275.67239800 0.00000000 2 18.0695000 115.67771200 0.00000000 2 3.8142000 35.06060900 0.00000000 P - D 0 216.5263000 5.00000000 0.00000000 1 46.5723000 7.47948600 0.00000000 2 147.4685000 613.03200000 0.00000000 2 48.9869000 280.80068500 0.00000000 2 13.2096000 107.87882400 0.00000000 2 3.1831000 15.34395600 0.00000000 7 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 8 35 7 F and up 1 213.6143969 -28.00000000 0.00000000 2 41.0585380 -134.92688520 0.00000000 2 8.7086530 -41.92719130 0.00000000 2 2.6074661 -5.93364200 0.00000000 S - F 0 54.1980682 3.00000000 0.00000000 1 32.9053558 27.34306420 0.00000000 2 13.6744890 118.80288470 0.00000000 2 3.0341152 43.43548760 0.00000000 P - F 0 54.2563340 5.00000000 0.00000000 1 26.0095593 25.05042520 0.00000000 2 28.2012995 92.61574630 0.00000000 2 9.4341061 95.82490160 0.00000000 2 2.5321764 26.26849830 0.00000000 D - F 0 87.6328721 3.00000000 0.00000000 1 61.7373377 22.55335570 0.00000000 2 32.4385104 178.12419880 0.00000000 2 8.7537199 76.99241620 0.00000000 2 1.6633189 9.48182700 0.00000000 ====================================================================================================== AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 458.0499147481 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2308. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 7.31D-04 NBF= 19 10 8 5 3 10 12 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 8 5 3 10 12 17 ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=3 IRadAn= 5 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 5 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 5 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (AG) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2G) (B3G) (AG) (B1G) (B1U) (B3U) (B2U) (AG) (AU) (B1U) (B3U) (B2U) (B2G) (B1G) (B3G) Virtual (AG) (B2U) (B1G) (B3U) (AG) (B1U) (AG) (B2G) (B1U) (B3U) (B2U) (AU) (B3U) (B1G) (AG) (B3G) (B3U) (AG) (B2U) (B2G) (B2G) (B1U) (AG) (B2U) (B3U) (B1G) (B3G) (AU) (AG) (B2U) (B3U) (B1G) (B2G) (B3G) (B1G) (B2U) (B1U) (B3U) (AG) (B3U) (B2G) (B1U) (B3U) (AG) (B3U) (AG) (B2U) (B1G) (B1U) (AG) The electronic state of the initial guess is 1-AG. Keep R1 ints in memory in symmetry-blocked form, NReq=7337147. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -566.595778785 A.U. after 11 cycles NFock= 11 Conv=0.67D-08 -V/T= 2.0753 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (AG) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2G) (B3G) (AG) (B1G) (B1U) (B3U) (B2U) (AG) (B1U) (AU) (B3U) (B2U) (B2G) (B1G) (B3G) Virtual (AG) (B2U) (B3U) (AG) (B1G) (B1U) (AG) (B2G) (B1U) (B3U) (B2U) (B3U) (B1G) (AU) (AG) (B3G) (B3U) (AG) (B2U) (B2G) (B2G) (B1U) (AG) (B3U) (B2U) (B1G) (B3G) (AU) (B2U) (AG) (B3U) (B1G) (B3G) (B2G) (B1G) (B2U) (B1U) (B3U) (AG) (B3U) (B2G) (B1U) (B3U) (AG) (B3U) (AG) (B2U) (B1G) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -56.27003 -56.26995 -4.58998 -4.57219 -3.13954 Alpha occ. eigenvalues -- -3.13871 -3.12791 -3.09513 -3.06135 -3.05591 Alpha occ. eigenvalues -- -1.27428 -0.98843 -0.84334 -0.83412 -0.82093 Alpha occ. eigenvalues -- -0.81548 -0.73926 -0.68296 -0.65463 -0.58030 Alpha occ. eigenvalues -- -0.54710 -0.42690 -0.40845 -0.38682 -0.37740 Alpha occ. eigenvalues -- -0.37089 -0.36576 -0.34581 -0.34541 -0.34043 Alpha occ. eigenvalues -- -0.33532 -0.33185 -0.32947 -0.32808 Alpha virt. eigenvalues -- -0.07865 -0.00843 0.01393 0.02119 0.02574 Alpha virt. eigenvalues -- 0.03321 0.06232 0.06477 0.09226 0.10682 Alpha virt. eigenvalues -- 0.11523 0.14425 0.14854 0.15629 0.19291 Alpha virt. eigenvalues -- 0.25530 0.28616 0.28891 0.30318 0.31175 Alpha virt. eigenvalues -- 0.34051 0.36619 0.48503 0.51770 0.53417 Alpha virt. eigenvalues -- 0.53664 0.59874 0.69330 0.71159 0.71488 Alpha virt. eigenvalues -- 0.72736 0.73082 0.77422 0.77682 0.78222 Alpha virt. eigenvalues -- 0.80450 0.80712 0.84485 0.89147 0.89640 Alpha virt. eigenvalues -- 1.47329 1.51510 1.75923 2.09970 8.23769 Alpha virt. eigenvalues -- 9.01103 9.39585 9.92129 20.51303 20.94032 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B3U)--O (AG)--O (B3U)--O (B1U)--O Eigenvalues -- -56.27003 -56.26995 -4.58998 -4.57219 -3.13954 1 1 Al 1S 0.70511 0.70504 -0.18265 -0.18376 0.00000 2 2S 0.00945 0.00753 0.70536 0.72966 0.00000 3 2PX 0.00028 0.00033 0.07429 0.06943 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.68789 6 3S 0.00555 -0.00682 -0.00387 0.10022 0.00000 7 3PX 0.00432 -0.00349 -0.00510 0.07281 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.06165 10 4S -0.00049 0.00223 -0.00547 0.04040 0.00000 11 4PX -0.00063 0.00098 -0.00121 0.00930 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01534 14 5D 0 0.00054 0.00067 -0.00079 -0.00730 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.02383 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00063 -0.00084 0.00554 0.02140 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Al 1S 0.70511 -0.70504 -0.18265 0.18376 0.00000 20 2S 0.00945 -0.00753 0.70536 -0.72966 0.00000 21 2PX -0.00028 0.00033 -0.07429 0.06943 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.68789 24 3S 0.00555 0.00682 -0.00387 -0.10022 0.00000 25 3PX -0.00432 -0.00349 0.00510 0.07281 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.06165 28 4S -0.00049 -0.00223 -0.00547 -0.04040 0.00000 29 4PX 0.00063 0.00098 0.00121 0.00930 0.00000 30 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 -0.01534 32 5D 0 0.00054 -0.00067 -0.00079 0.00730 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 -0.02383 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00063 0.00084 0.00554 -0.02140 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S -0.00030 -0.00025 0.00000 0.00064 0.00000 38 2S 0.00073 0.00054 0.00165 -0.00217 0.00000 39 3PX -0.00008 -0.00005 -0.00001 0.00049 0.00000 40 3PY 0.00008 0.00007 -0.00041 -0.00020 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00029 42 4PX 0.00030 0.00030 0.00126 -0.00197 0.00000 43 4PY -0.00050 -0.00037 -0.00008 -0.00078 0.00000 44 4PZ 0.00000 0.00000 0.00000 0.00000 0.00053 45 4 Cl 1S -0.00030 0.00025 0.00000 -0.00064 0.00000 46 2S 0.00073 -0.00054 0.00165 0.00217 0.00000 47 3PX 0.00008 -0.00005 0.00001 0.00049 0.00000 48 3PY -0.00008 0.00007 0.00041 -0.00020 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 -0.00029 50 4PX -0.00030 0.00030 -0.00126 -0.00197 0.00000 51 4PY 0.00050 -0.00037 0.00008 -0.00078 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 0.00053 53 5 Cl 1S -0.00030 0.00025 0.00000 -0.00064 0.00000 54 2S 0.00073 -0.00054 0.00165 0.00217 0.00000 55 3PX 0.00008 -0.00005 0.00001 0.00049 0.00000 56 3PY 0.00008 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0.03198 77 8 Br 1S -0.00036 0.00000 0.01158 0.00000 -0.02153 78 2S -0.00745 0.00000 0.02590 0.00000 0.06399 79 3PX 0.00000 0.00002 0.00000 -0.00703 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ -0.00238 0.00000 0.02379 0.00000 -0.02145 82 4PX 0.00000 -0.00046 0.00000 0.01724 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ -0.00236 0.00000 0.00089 0.00000 0.03198 6 7 8 9 10 (AG)--O (B2G)--O (B3U)--O (B2U)--O (B1G)--O Eigenvalues -- -3.13871 -3.12791 -3.09513 -3.06135 -3.05591 1 1 Al 1S 0.02682 0.00000 0.02019 0.00000 0.00000 2 2S -0.10997 0.00000 -0.06235 0.00000 0.00000 3 2PX 0.67191 0.00000 0.69602 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.69737 0.69985 5 2PZ 0.00000 0.69211 0.00000 0.00000 0.00000 6 3S 0.02706 0.00000 0.11619 0.00000 0.00000 7 3PX 0.04491 0.00000 0.12855 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.03629 0.04100 9 3PZ 0.00000 0.08295 0.00000 0.00000 0.00000 10 4S -0.00976 0.00000 0.05772 0.00000 0.00000 11 4PX -0.01274 0.00000 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0.00000 0.00000 0.00000 53 5 Cl 1S -0.00059 0.00000 -0.00028 0.00073 -0.00062 54 2S 0.00679 0.00000 0.00065 -0.00517 0.00246 55 3PX 0.00085 0.00000 0.00044 -0.00054 0.00112 56 3PY -0.00008 0.00000 -0.00031 -0.00003 0.00068 57 3PZ 0.00000 -0.00049 0.00000 0.00000 0.00000 58 4PX -0.00543 0.00000 -0.00174 0.00182 -0.00428 59 4PY -0.00398 0.00000 0.00414 0.00043 -0.00261 60 4PZ 0.00000 0.00235 0.00000 0.00000 0.00000 61 6 Cl 1S -0.00059 0.00000 0.00028 -0.00073 -0.00062 62 2S 0.00679 0.00000 -0.00065 0.00517 0.00246 63 3PX -0.00085 0.00000 0.00044 -0.00054 -0.00112 64 3PY 0.00008 0.00000 -0.00031 -0.00003 -0.00068 65 3PZ 0.00000 0.00049 0.00000 0.00000 0.00000 66 4PX 0.00543 0.00000 -0.00174 0.00182 0.00428 67 4PY 0.00398 0.00000 0.00414 0.00043 0.00261 68 4PZ 0.00000 -0.00235 0.00000 0.00000 0.00000 69 7 Br 1S 0.01927 0.00000 0.00000 0.00000 0.00000 70 2S -0.01224 0.00000 0.00000 0.00000 0.00000 71 3PX 0.00000 -0.01721 -0.00632 0.00000 0.00000 72 3PY 0.00000 0.00000 0.00000 0.01099 0.00000 73 3PZ -0.02779 0.00000 0.00000 0.00000 0.00000 74 4PX 0.00000 0.05753 0.01354 0.00000 0.00000 75 4PY 0.00000 0.00000 0.00000 -0.02521 0.00000 76 4PZ 0.02240 0.00000 0.00000 0.00000 0.00000 77 8 Br 1S 0.01927 0.00000 0.00000 0.00000 0.00000 78 2S -0.01224 0.00000 0.00000 0.00000 0.00000 79 3PX 0.00000 0.01721 -0.00632 0.00000 0.00000 80 3PY 0.00000 0.00000 0.00000 0.01099 0.00000 81 3PZ 0.02779 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 -0.05753 0.01354 0.00000 0.00000 83 4PY 0.00000 0.00000 0.00000 -0.02521 0.00000 84 4PZ -0.02240 0.00000 0.00000 0.00000 0.00000 11 12 13 14 15 (AG)--O (B1U)--O (B2U)--O (B3U)--O (AG)--O Eigenvalues -- -1.27428 -0.98843 -0.84334 -0.83412 -0.82093 1 1 Al 1S 0.05272 0.00000 0.00000 0.02035 0.00055 2 2S -0.26304 0.00000 0.00000 -0.10145 -0.00808 3 2PX -0.23792 0.00000 0.00000 0.00956 0.07214 4 2PY 0.00000 0.00000 -0.11799 0.00000 0.00000 5 2PZ 0.00000 -0.20736 0.00000 0.00000 0.00000 6 3S 0.38454 0.00000 0.00000 0.19322 -0.02099 7 3PX 0.25662 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-0.00012 -0.00005 -0.00175 80 3PY -0.00133 -0.00011 -0.00004 -0.00005 -0.00360 81 3PZ 0.00022 -0.00001 0.00002 0.00000 0.00018 82 4PX -0.00018 -0.00068 -0.00120 -0.00044 -0.00202 83 4PY 0.00122 -0.00020 -0.00030 -0.00005 0.00023 84 4PZ -0.00118 0.00137 0.00064 -0.00018 0.00405 51 52 53 54 55 51 4PY 0.37908 52 4PZ 0.00000 0.60328 53 5 Cl 1S -0.00002 0.00000 0.72311 54 2S -0.00030 0.00000 0.43561 0.38239 55 3PX 0.00000 0.00000 0.00000 0.00000 0.52314 56 3PY -0.00020 0.00000 0.00000 0.00000 0.00000 57 3PZ 0.00000 -0.00001 0.00000 0.00000 0.00000 58 4PX 0.00000 0.00000 0.00000 0.00000 0.32640 59 4PY -0.00302 0.00000 0.00000 0.00000 0.00000 60 4PZ 0.00000 -0.00028 0.00000 0.00000 0.00000 61 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 0.00000 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 0.00000 -0.00001 0.00000 67 4PY -0.00007 0.00000 0.00000 0.00000 0.00000 68 4PZ 0.00000 -0.00007 0.00000 0.00000 0.00000 69 7 Br 1S -0.00039 -0.00026 0.00000 0.00008 -0.00001 70 2S -0.00086 -0.00329 -0.00007 -0.00143 -0.00022 71 3PX -0.00326 -0.00163 -0.00007 -0.00121 -0.00006 72 3PY -0.00092 -0.00167 -0.00005 -0.00133 -0.00011 73 3PZ 0.00074 -0.00002 0.00000 0.00022 -0.00001 74 4PX -0.00425 -0.00178 -0.00012 -0.00018 -0.00068 75 4PY -0.00053 -0.00070 -0.00026 0.00122 -0.00020 76 4PZ 0.00149 -0.00224 -0.00009 -0.00118 0.00137 77 8 Br 1S -0.00039 -0.00026 0.00000 0.00008 -0.00001 78 2S -0.00086 -0.00329 -0.00007 -0.00143 -0.00022 79 3PX -0.00326 -0.00163 -0.00007 -0.00121 -0.00006 80 3PY -0.00092 -0.00167 -0.00005 -0.00133 -0.00011 81 3PZ 0.00074 -0.00002 0.00000 0.00022 -0.00001 82 4PX -0.00425 -0.00178 -0.00012 -0.00018 -0.00068 83 4PY -0.00053 -0.00070 -0.00026 0.00122 -0.00020 84 4PZ 0.00149 -0.00224 -0.00009 -0.00118 0.00137 56 57 58 59 60 56 3PY 0.46563 57 3PZ 0.00000 0.53917 58 4PX 0.00000 0.00000 0.50985 59 4PY 0.26523 0.00000 0.00000 0.37908 60 4PZ 0.00000 0.36316 0.00000 0.00000 0.60328 61 6 Cl 1S 0.00000 0.00000 0.00000 0.00000 0.00000 62 2S 0.00000 0.00000 -0.00001 0.00000 0.00000 63 3PX 0.00000 0.00000 0.00000 0.00000 0.00000 64 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00000 66 4PX 0.00000 0.00000 -0.00003 -0.00002 0.00000 67 4PY 0.00000 0.00000 -0.00002 -0.00002 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.00000 69 7 Br 1S 0.00000 0.00000 -0.00041 -0.00039 -0.00026 70 2S 0.00005 -0.00040 -0.00348 -0.00086 -0.00329 71 3PX -0.00012 -0.00005 -0.00175 -0.00326 -0.00163 72 3PY -0.00004 -0.00005 -0.00360 -0.00092 -0.00167 73 3PZ 0.00002 0.00000 0.00018 0.00074 -0.00002 74 4PX -0.00120 -0.00044 -0.00202 -0.00425 -0.00178 75 4PY -0.00030 -0.00005 0.00023 -0.00053 -0.00070 76 4PZ 0.00064 -0.00018 0.00405 0.00149 -0.00224 77 8 Br 1S 0.00000 0.00000 -0.00041 -0.00039 -0.00026 78 2S 0.00005 -0.00040 -0.00348 -0.00086 -0.00329 79 3PX -0.00012 -0.00005 -0.00175 -0.00326 -0.00163 80 3PY -0.00004 -0.00005 -0.00360 -0.00092 -0.00167 81 3PZ 0.00002 0.00000 0.00018 0.00074 -0.00002 82 4PX -0.00120 -0.00044 -0.00202 -0.00425 -0.00178 83 4PY -0.00030 -0.00005 0.00023 -0.00053 -0.00070 84 4PZ 0.00064 -0.00018 0.00405 0.00149 -0.00224 61 62 63 64 65 61 6 Cl 1S 0.72311 62 2S 0.43561 0.38239 63 3PX 0.00000 0.00000 0.52314 64 3PY 0.00000 0.00000 0.00000 0.46563 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.53917 66 4PX 0.00000 0.00000 0.32640 0.00000 0.00000 67 4PY 0.00000 0.00000 0.00000 0.26523 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 0.36316 69 7 Br 1S 0.00000 0.00008 -0.00001 0.00000 0.00000 70 2S -0.00007 -0.00143 -0.00022 0.00005 -0.00040 71 3PX -0.00007 -0.00121 -0.00006 -0.00012 -0.00005 72 3PY -0.00005 -0.00133 -0.00011 -0.00004 -0.00005 73 3PZ 0.00000 0.00022 -0.00001 0.00002 0.00000 74 4PX -0.00012 -0.00018 -0.00068 -0.00120 -0.00044 75 4PY -0.00026 0.00122 -0.00020 -0.00030 -0.00005 76 4PZ -0.00009 -0.00118 0.00137 0.00064 -0.00018 77 8 Br 1S 0.00000 0.00008 -0.00001 0.00000 0.00000 78 2S -0.00007 -0.00143 -0.00022 0.00005 -0.00040 79 3PX -0.00007 -0.00121 -0.00006 -0.00012 -0.00005 80 3PY -0.00005 -0.00133 -0.00011 -0.00004 -0.00005 81 3PZ 0.00000 0.00022 -0.00001 0.00002 0.00000 82 4PX -0.00012 -0.00018 -0.00068 -0.00120 -0.00044 83 4PY -0.00026 0.00122 -0.00020 -0.00030 -0.00005 84 4PZ -0.00009 -0.00118 0.00137 0.00064 -0.00018 66 67 68 69 70 66 4PX 0.50985 67 4PY 0.00000 0.37908 68 4PZ 0.00000 0.00000 0.60328 69 7 Br 1S -0.00041 -0.00039 -0.00026 0.21877 70 2S -0.00348 -0.00086 -0.00329 0.22970 1.00998 71 3PX -0.00175 -0.00326 -0.00163 0.00000 0.00000 72 3PY -0.00360 -0.00092 -0.00167 0.00000 0.00000 73 3PZ 0.00018 0.00074 -0.00002 0.00000 0.00000 74 4PX -0.00202 -0.00425 -0.00178 0.00000 0.00000 75 4PY 0.00023 -0.00053 -0.00070 0.00000 0.00000 76 4PZ 0.00405 0.00149 -0.00224 0.00000 0.00000 77 8 Br 1S -0.00041 -0.00039 -0.00026 -0.00133 -0.00611 78 2S -0.00348 -0.00086 -0.00329 -0.00611 0.10962 79 3PX -0.00175 -0.00326 -0.00163 0.00000 0.00000 80 3PY -0.00360 -0.00092 -0.00167 0.00000 0.00000 81 3PZ 0.00018 0.00074 -0.00002 -0.01407 -0.10155 82 4PX -0.00202 -0.00425 -0.00178 0.00000 0.00000 83 4PY 0.00023 -0.00053 -0.00070 0.00000 0.00000 84 4PZ 0.00405 0.00149 -0.00224 -0.02903 -0.01298 71 72 73 74 75 71 3PX 0.74710 72 3PY 0.00000 0.68796 73 3PZ 0.00000 0.00000 0.91824 74 4PX 0.03458 0.00000 0.00000 0.01976 75 4PY 0.00000 0.09866 0.00000 0.00000 0.11570 76 4PZ 0.00000 0.00000 0.27851 0.00000 0.00000 77 8 Br 1S 0.00000 0.00000 -0.01407 0.00000 0.00000 78 2S 0.00000 0.00000 -0.10155 0.00000 0.00000 79 3PX -0.00194 0.00000 0.00000 0.00209 0.00000 80 3PY 0.00000 -0.01056 0.00000 0.00000 -0.04303 81 3PZ 0.00000 0.00000 -0.12110 0.00000 0.00000 82 4PX 0.00209 0.00000 0.00000 0.00021 0.00000 83 4PY 0.00000 -0.04303 0.00000 0.00000 -0.03025 84 4PZ 0.00000 0.00000 -0.14778 0.00000 0.00000 76 77 78 79 80 76 4PZ 0.38558 77 8 Br 1S -0.02903 0.21877 78 2S -0.01298 0.22970 1.00998 79 3PX 0.00000 0.00000 0.00000 0.74710 80 3PY 0.00000 0.00000 0.00000 0.00000 0.68796 81 3PZ -0.14778 0.00000 0.00000 0.00000 0.00000 82 4PX 0.00000 0.00000 0.00000 0.03458 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.09866 84 4PZ -0.08965 0.00000 0.00000 0.00000 0.00000 81 82 83 84 81 3PZ 0.91824 82 4PX 0.00000 0.01976 83 4PY 0.00000 0.00000 0.11570 84 4PZ 0.27851 0.00000 0.00000 0.38558 Gross orbital populations: 1 1 1 Al 1S 1.99986 2 2S 2.00366 3 2PX 1.98433 4 2PY 1.98834 5 2PZ 1.99123 6 3S 0.94903 7 3PX 0.66797 8 3PY 0.92344 9 3PZ 0.78467 10 4S -0.03507 11 4PX 0.09778 12 4PY 0.03612 13 4PZ 0.07491 14 5D 0 0.28803 15 5D+1 0.15362 16 5D-1 0.23196 17 5D+2 0.17566 18 5D-2 0.31685 19 2 Al 1S 1.99986 20 2S 2.00366 21 2PX 1.98433 22 2PY 1.98834 23 2PZ 1.99123 24 3S 0.94903 25 3PX 0.66797 26 3PY 0.92344 27 3PZ 0.78467 28 4S -0.03507 29 4PX 0.09778 30 4PY 0.03612 31 4PZ 0.07491 32 5D 0 0.28803 33 5D+1 0.15362 34 5D-1 0.23196 35 5D+2 0.17566 36 5D-2 0.31685 37 3 Cl 1S 1.16524 38 2S 0.77601 39 3PX 0.88743 40 3PY 0.80558 41 3PZ 0.91506 42 4PX 0.89201 43 4PY 0.75899 44 4PZ 0.99356 45 4 Cl 1S 1.16524 46 2S 0.77601 47 3PX 0.88743 48 3PY 0.80558 49 3PZ 0.91506 50 4PX 0.89201 51 4PY 0.75899 52 4PZ 0.99356 53 5 Cl 1S 1.16524 54 2S 0.77601 55 3PX 0.88743 56 3PY 0.80558 57 3PZ 0.91506 58 4PX 0.89201 59 4PY 0.75899 60 4PZ 0.99356 61 6 Cl 1S 1.16524 62 2S 0.77601 63 3PX 0.88743 64 3PY 0.80558 65 3PZ 0.91506 66 4PX 0.89201 67 4PY 0.75899 68 4PZ 0.99356 69 7 Br 1S 0.53703 70 2S 0.83622 71 3PX 1.10907 72 3PY 1.06948 73 3PZ 1.11388 74 4PX -0.01211 75 4PY 0.06012 76 4PZ 0.26614 77 8 Br 1S 0.53703 78 2S 0.83622 79 3PX 1.10907 80 3PY 1.06948 81 3PZ 1.11388 82 4PX -0.01211 83 4PY 0.06012 84 4PZ 0.26614 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 15.432772 -2.093219 0.352115 0.006705 0.006705 0.352115 2 Al -2.093219 15.432772 0.006705 0.352115 0.352115 0.006705 3 Cl 0.352115 0.006705 6.906460 -0.000101 -0.001002 -0.004567 4 Cl 0.006705 0.352115 -0.000101 6.906460 -0.004567 -0.001002 5 Cl 0.006705 0.352115 -0.001002 -0.004567 6.906460 -0.000101 6 Cl 0.352115 0.006705 -0.004567 -0.001002 -0.000101 6.906460 7 Br 0.287606 0.287606 -0.032866 -0.032866 -0.032866 -0.032866 8 Br 0.287606 0.287606 -0.032866 -0.032866 -0.032866 -0.032866 7 8 1 Al 0.287606 0.287606 2 Al 0.287606 0.287606 3 Cl -0.032866 -0.032866 4 Cl -0.032866 -0.032866 5 Cl -0.032866 -0.032866 6 Cl -0.032866 -0.032866 7 Br 5.385999 -0.849912 8 Br -0.849912 5.385999 Mulliken charges: 1 1 Al -1.632405 2 Al -1.632405 3 Cl -0.193879 4 Cl -0.193879 5 Cl -0.193879 6 Cl -0.193879 7 Br 2.020163 8 Br 2.020163 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al -1.632405 2 Al -1.632405 3 Cl -0.193879 4 Cl -0.193879 5 Cl -0.193879 6 Cl -0.193879 7 Br 2.020163 8 Br 2.020163 Electronic spatial extent (au): = 1132.3683 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.2053 YY= -115.6334 ZZ= -90.9614 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -8.6053 YY= -8.0334 ZZ= 16.6386 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -1475.2854 YYYY= -1285.1698 ZZZZ= -258.9149 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -504.1309 XXZZ= -273.9402 YYZZ= -251.5243 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 4.580499147481D+02 E-N=-2.236326682840D+03 KE= 5.269031628474D+02 Symmetry AG KE= 2.108718180515D+02 Symmetry B1G KE= 2.456864470326D+01 Symmetry B2G KE= 2.475241595880D+01 Symmetry B3G KE= 3.598358508424D+00 Symmetry AU KE= 1.712309014509D+00 Symmetry B1U KE= 2.658624643032D+01 Symmetry B2U KE= 2.670910829380D+01 Symmetry B3U KE= 2.081042618868D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -56.270030 79.194818 2 (B3U)--O -56.269952 79.205586 3 (AG)--O -4.589980 10.526278 4 (B3U)--O -4.572190 10.794339 5 (B1U)--O -3.139544 9.468417 6 (AG)--O -3.138714 9.283857 7 (B2G)--O -3.127908 9.585695 8 (B3U)--O -3.095126 9.814163 9 (B2U)--O -3.061351 9.698047 10 (B1G)--O -3.055907 9.772331 11 (AG)--O -1.274282 2.822052 12 (B1U)--O -0.988428 1.505328 13 (B2U)--O -0.843336 0.757018 14 (B3U)--O -0.834122 0.673632 15 (AG)--O -0.820934 0.629132 16 (B1G)--O -0.815480 0.576091 17 (B2U)--O -0.739255 1.088400 18 (AG)--O -0.682959 1.221497 19 (B3U)--O -0.654633 1.659900 20 (B2G)--O -0.580303 1.848943 21 (B3G)--O -0.547097 0.877403 22 (AG)--O -0.426901 0.999579 23 (B1G)--O -0.408451 1.026716 24 (B1U)--O -0.386818 1.432048 25 (B3U)--O -0.377396 1.024493 26 (B2U)--O -0.370893 0.930203 27 (AG)--O -0.365757 0.758696 28 (B1U)--O -0.345813 0.887330 29 (AU)--O -0.345413 0.856155 30 (B3U)--O -0.340427 0.880018 31 (B2U)--O -0.335319 0.880887 32 (B2G)--O -0.331849 0.941570 33 (B1G)--O -0.329474 0.909185 34 (B3G)--O -0.328076 0.921777 35 (AG)--V -0.078650 1.595229 36 (B2U)--V -0.008428 1.000954 37 (B3U)--V 0.013926 0.920321 38 (AG)--V 0.021186 0.455622 39 (B1G)--V 0.025738 1.903797 40 (B1U)--V 0.033210 0.938515 41 (AG)--V 0.062321 1.087128 42 (B2G)--V 0.064769 0.487455 43 (B1U)--V 0.092258 0.815209 44 (B3U)--V 0.106822 1.314029 45 (B2U)--V 0.115227 0.663666 46 (B3U)--V 0.144248 0.470809 47 (B1G)--V 0.148536 0.753399 48 (AU)--V 0.156294 1.338937 49 (AG)--V 0.192908 0.859237 50 (B3G)--V 0.255299 0.930995 51 (B3U)--V 0.286164 1.505540 52 (AG)--V 0.288912 1.376063 53 (B2U)--V 0.303179 1.769673 54 (B2G)--V 0.311749 1.609584 55 (B2G)--V 0.340511 1.286564 56 (B1U)--V 0.366192 1.164151 57 (AG)--V 0.485026 1.275370 58 (B3U)--V 0.517698 1.306738 59 (B2U)--V 0.534165 1.483740 60 (B1G)--V 0.536641 1.540425 61 (B3G)--V 0.598740 1.745350 62 (AU)--V 0.693302 1.649075 63 (B2U)--V 0.711593 1.645748 64 (AG)--V 0.714881 1.659468 65 (B3U)--V 0.727357 1.701221 66 (B1G)--V 0.730819 1.711740 67 (B3G)--V 0.774216 1.665048 68 (B2G)--V 0.776819 1.712758 69 (B1G)--V 0.782219 1.815866 70 (B2U)--V 0.804497 1.711362 71 (B1U)--V 0.807116 1.705120 72 (B3U)--V 0.844850 1.851633 73 (AG)--V 0.891466 1.778349 74 (B3U)--V 0.896400 2.326076 75 (B2G)--V 1.473287 2.468379 76 (B1U)--V 1.515101 2.087284 77 (B3U)--V 1.759232 3.355043 78 (AG)--V 2.099705 3.557124 79 (B3U)--V 8.237691 3.008647 80 (AG)--V 9.011028 3.369775 81 (B2U)--V 9.395854 3.244839 82 (B1G)--V 9.921287 3.289289 83 (B1U)--V 20.513029 4.419633 84 (AG)--V 20.940316 4.475072 Total kinetic energy from orbitals= 5.269031628474D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BRIDGE 1 Storage needed: 21588 in NPA, 28558 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 1.99999 -55.57977 2 Al 1 S Cor( 2S) 1.98320 -4.84031 3 Al 1 S Val( 4S) 0.58125 1.29918 4 Al 1 S Ryd( 3S) 0.00211 0.65486 5 Al 1 px Cor( 2p) 1.99305 -3.05318 6 Al 1 px Val( 4p) 0.45690 0.94792 7 Al 1 px Ryd( 3p) 0.00562 0.56338 8 Al 1 py Cor( 2p) 1.99825 -3.03136 9 Al 1 py Val( 3p) 0.62765 -0.07241 10 Al 1 py Ryd( 4p) 0.00379 0.37899 11 Al 1 pz Cor( 2p) 1.99564 -3.04298 12 Al 1 pz Val( 4p) 0.56158 0.88160 13 Al 1 pz Ryd( 3p) 0.00645 0.80858 14 Al 1 dxy Ryd( 3d) 0.08309 0.35426 15 Al 1 dxz Ryd( 3d) 0.00808 6.50183 16 Al 1 dyz Ryd( 3d) 0.03501 0.33188 17 Al 1 dx2y2 Ryd( 3d) 0.04768 3.19528 18 Al 1 dz2 Ryd( 3d) 0.05227 1.66384 19 Al 2 S Cor( 1S) 1.99999 -55.57977 20 Al 2 S Cor( 2S) 1.98320 -4.84031 21 Al 2 S Val( 4S) 0.58125 1.29918 22 Al 2 S Ryd( 3S) 0.00211 0.65486 23 Al 2 px Cor( 2p) 1.99305 -3.05318 24 Al 2 px Val( 4p) 0.45690 0.94792 25 Al 2 px Ryd( 3p) 0.00562 0.56338 26 Al 2 py Cor( 2p) 1.99825 -3.03136 27 Al 2 py Val( 3p) 0.62765 -0.07241 28 Al 2 py Ryd( 4p) 0.00379 0.37899 29 Al 2 pz Cor( 2p) 1.99564 -3.04298 30 Al 2 pz Val( 4p) 0.56158 0.88160 31 Al 2 pz Ryd( 3p) 0.00645 0.80858 32 Al 2 dxy Ryd( 3d) 0.08309 0.35426 33 Al 2 dxz Ryd( 3d) 0.00808 6.50183 34 Al 2 dyz Ryd( 3d) 0.03501 0.33188 35 Al 2 dx2y2 Ryd( 3d) 0.04768 3.19528 36 Al 2 dz2 Ryd( 3d) 0.05227 1.66384 37 Cl 3 S Val( 3S) 1.92686 -0.75685 38 Cl 3 S Ryd( 4S) 0.00031 8.57598 39 Cl 3 px Val( 3p) 1.89369 -0.32365 40 Cl 3 px Ryd( 4p) 0.00046 0.88692 41 Cl 3 py Val( 3p) 1.69212 -0.32384 42 Cl 3 py Ryd( 4p) 0.00068 0.89761 43 Cl 3 pz Val( 3p) 1.96146 -0.33000 44 Cl 3 pz Ryd( 4p) 0.00027 0.76009 45 Cl 4 S Val( 3S) 1.92686 -0.75685 46 Cl 4 S Ryd( 4S) 0.00031 8.57598 47 Cl 4 px Val( 3p) 1.89369 -0.32365 48 Cl 4 px Ryd( 4p) 0.00046 0.88692 49 Cl 4 py Val( 3p) 1.69212 -0.32384 50 Cl 4 py Ryd( 4p) 0.00068 0.89761 51 Cl 4 pz Val( 3p) 1.96146 -0.33000 52 Cl 4 pz Ryd( 4p) 0.00027 0.76009 53 Cl 5 S Val( 3S) 1.92686 -0.75685 54 Cl 5 S Ryd( 4S) 0.00031 8.57598 55 Cl 5 px Val( 3p) 1.89369 -0.32365 56 Cl 5 px Ryd( 4p) 0.00046 0.88692 57 Cl 5 py Val( 3p) 1.69212 -0.32384 58 Cl 5 py Ryd( 4p) 0.00068 0.89761 59 Cl 5 pz Val( 3p) 1.96146 -0.33000 60 Cl 5 pz Ryd( 4p) 0.00027 0.76009 61 Cl 6 S Val( 3S) 1.92686 -0.75685 62 Cl 6 S Ryd( 4S) 0.00031 8.57598 63 Cl 6 px Val( 3p) 1.89369 -0.32365 64 Cl 6 px Ryd( 4p) 0.00046 0.88692 65 Cl 6 py Val( 3p) 1.69212 -0.32384 66 Cl 6 py Ryd( 4p) 0.00068 0.89761 67 Cl 6 pz Val( 3p) 1.96146 -0.33000 68 Cl 6 pz Ryd( 4p) 0.00027 0.76009 69 Br 7 S Val( 4S) 1.45703 0.86509 70 Br 7 S Ryd( 5S) 0.00220 6.29235 71 Br 7 px Val( 4p) 1.64171 -0.56884 72 Br 7 px Ryd( 5p) 0.00344 0.34266 73 Br 7 py Val( 4p) 1.63802 -0.47922 74 Br 7 py Ryd( 5p) 0.01340 0.40164 75 Br 7 pz Val( 4p) 1.83287 -0.46479 76 Br 7 pz Ryd( 5p) 0.01804 0.44827 77 Br 8 S Val( 4S) 1.45703 0.86509 78 Br 8 S Ryd( 5S) 0.00220 6.29235 79 Br 8 px Val( 4p) 1.64171 -0.56884 80 Br 8 px Ryd( 5p) 0.00344 0.34266 81 Br 8 py Val( 4p) 1.63802 -0.47922 82 Br 8 py Ryd( 5p) 0.01340 0.40164 83 Br 8 pz Val( 4p) 1.83287 -0.46479 84 Br 8 pz Ryd( 5p) 0.01804 0.44827 [ 96 electrons found in the effective core potential] WARNING: 4 low occupancy (<1.9990e) core orbitals found on Al 1 4 low occupancy (<1.9990e) core orbitals found on Al 2 WARNING: Population inversion found on atom Al 1 Population inversion found on atom Al 2 Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 0.55838 9.97013 2.22738 0.24411 12.44162 Al 2 0.55838 9.97013 2.22738 0.24411 12.44162 Cl 3 -0.47584 10.00000 7.47411 0.00172 17.47584 Cl 4 -0.47584 10.00000 7.47411 0.00172 17.47584 Cl 5 -0.47584 10.00000 7.47411 0.00172 17.47584 Cl 6 -0.47584 10.00000 7.47411 0.00172 17.47584 Br 7 0.39329 28.00000 6.56963 0.03707 34.60671 Br 8 0.39329 28.00000 6.56963 0.03707 34.60671 ======================================================================= * Total * 0.00000 115.94025 47.49049 0.56926 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.94025 ( 99.7013% of 20) Valence 47.49049 ( 98.9385% of 48) Natural Minimal Basis 163.43074 ( 99.6529% of 164) Natural Rydberg Basis 0.56926 ( 0.3471% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3p( 0.64)4S( 0.58)3d( 0.23)4p( 1.02) Al 2 [core]3p( 0.64)4S( 0.58)3d( 0.23)4p( 1.02) Cl 3 [core]3S( 1.93)3p( 5.55) Cl 4 [core]3S( 1.93)3p( 5.55) Cl 5 [core]3S( 1.93)3p( 5.55) Cl 6 [core]3S( 1.93)3p( 5.55) Br 7 [core]4S( 1.46)4p( 5.11)5p( 0.03) Br 8 [core]4S( 1.46)4p( 5.11)5p( 0.03) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 161.81979 2.18021 10 12 0 12 2 12 0.18 2(2) 1.90 161.81979 2.18021 10 12 0 12 2 12 0.18 3(1) 1.80 162.16358 1.83642 10 10 0 14 2 10 0.23 4(2) 1.80 162.07586 1.92414 10 10 0 14 1 10 0.18 5(3) 1.80 162.16358 1.83642 10 10 0 14 2 10 0.23 6(4) 1.80 162.07586 1.92414 10 10 0 14 1 10 0.18 7(5) 1.80 162.16358 1.83642 10 10 0 14 2 10 0.23 8(6) 1.80 162.07586 1.92414 10 10 0 14 1 10 0.18 9(7) 1.80 162.16358 1.83642 10 10 0 14 2 10 0.23 10(8) 1.80 162.07586 1.92414 10 10 0 14 1 10 0.18 11(9) 1.80 162.16358 1.83642 10 10 0 14 2 10 0.23 12(1) 1.70 160.86540 3.13460 10 10 0 14 4 8 0.23 13(2) 1.70 160.77768 3.22232 10 10 0 14 5 8 0.18 14(3) 1.70 162.16358 1.83642 10 10 0 14 0 10 0.23 15(4) 1.70 160.77768 3.22232 10 10 0 14 5 8 0.18 16(5) 1.70 162.16358 1.83642 10 10 0 14 0 10 0.23 17(6) 1.70 160.77768 3.22232 10 10 0 14 5 8 0.18 18(7) 1.70 162.16358 1.83642 10 10 0 14 0 10 0.23 19(8) 1.70 160.77768 3.22232 10 10 0 14 5 8 0.18 20(9) 1.70 162.16358 1.83642 10 10 0 14 0 10 0.23 21(1) 1.60 161.20746 2.79254 10 6 0 18 0 10 0.97 22(2) 1.60 161.20746 2.79254 10 6 0 18 0 10 0.97 23(1) 1.50 159.62290 4.37710 10 2 0 22 0 8 0.97 24(2) 1.50 159.62290 4.37710 10 2 0 22 0 8 0.97 25(1) 1.80 162.16358 1.83642 10 10 0 14 2 10 0.23 ----------------------------------------------------------------------------- Structure accepted: RESONANCE keyword permits strongly delocalized structure WARNING: 4 low occupancy (<1.9990e) core orbitals found on Al 1 4 low occupancy (<1.9990e) core orbitals found on Al 2 -------------------------------------------------------- Effective Core 96.00000 Core 19.94242 ( 99.712% of 20) Valence Lewis 46.22115 ( 96.294% of 48) ================== ============================ Total Lewis 162.16358 ( 98.880% of 164) ----------------------------------------------------- Valence non-Lewis 1.39958 ( 0.853% of 164) Rydberg non-Lewis 0.43684 ( 0.266% of 164) ================== ============================ Total non-Lewis 1.83642 ( 1.120% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.91611) BD ( 1)Al 1 -Cl 3 ( 18.68%) 0.4322*Al 1 s( 14.83%)p 4.42( 65.61%)d 1.32( 19.56%) 0.0000 0.0031 -0.3836 0.0337 0.0015 0.5779 -0.0099 0.0027 -0.5675 -0.0034 0.0000 0.0000 0.0000 0.3945 0.0000 -0.1495 0.1199 0.0575 ( 81.32%) 0.9018*Cl 3 s( 16.52%)p 5.05( 83.48%) -0.4065 -0.0019 -0.3529 -0.0091 0.8425 0.0186 0.0000 0.0000 2. (1.91611) BD ( 1)Al 1 -Cl 6 ( 18.68%) 0.4322*Al 1 s( 14.83%)p 4.42( 65.61%)d 1.32( 19.56%) 0.0000 -0.0031 0.3836 -0.0337 -0.0015 -0.5779 0.0099 0.0027 -0.5675 -0.0034 0.0000 0.0000 0.0000 0.3945 0.0000 -0.1495 -0.1199 -0.0575 ( 81.32%) 0.9018*Cl 6 s( 16.52%)p 5.05( 83.48%) 0.4065 0.0019 0.3529 0.0091 0.8425 0.0186 0.0000 0.0000 3. (1.93727) BD ( 1)Al 1 -Br 7 ( 21.43%) 0.4630*Al 1 s( 34.93%)p 1.80( 62.85%)d 0.06( 2.22%) 0.0002 -0.0026 -0.5896 -0.0409 -0.0017 -0.3608 0.0018 0.0000 0.0000 0.0000 -0.0010 -0.7059 0.0018 0.0000 -0.0407 0.0000 -0.0776 -0.1204 ( 78.57%) 0.8864*Br 7 s( 49.10%)p 1.04( 50.90%) -0.7007 -0.0043 0.7068 -0.0201 0.0000 0.0000 0.0949 -0.0038 4. (1.93727) BD ( 1)Al 1 -Br 8 ( 21.43%) 0.4630*Al 1 s( 34.93%)p 1.80( 62.85%)d 0.06( 2.22%) 0.0002 -0.0026 -0.5896 -0.0409 -0.0017 -0.3608 0.0018 0.0000 0.0000 0.0000 0.0010 0.7059 -0.0018 0.0000 0.0407 0.0000 -0.0776 -0.1204 ( 78.57%) 0.8864*Br 8 s( 49.10%)p 1.04( 50.90%) -0.7007 -0.0043 0.7068 -0.0201 0.0000 0.0000 -0.0949 0.0038 5. (1.77479) BD ( 2)Al 1 -Br 8 ( 8.70%) 0.2950*Al 1 s( 0.00%)p 1.00( 35.77%)d 1.80( 64.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.5931 -0.0768 0.0000 0.0000 0.0000 0.7160 0.0000 -0.3599 0.0000 0.0000 ( 91.30%) 0.9555*Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0331 0.0000 0.0000 6. (1.91611) BD ( 1)Al 2 -Cl 4 ( 18.68%) 0.4322*Al 2 s( 14.83%)p 4.42( 65.61%)d 1.32( 19.56%) 0.0000 -0.0031 0.3836 -0.0337 0.0015 0.5779 -0.0099 0.0027 -0.5675 -0.0034 0.0000 0.0000 0.0000 -0.3945 0.0000 0.1495 -0.1199 -0.0575 ( 81.32%) 0.9018*Cl 4 s( 16.52%)p 5.05( 83.48%) 0.4065 0.0019 -0.3529 -0.0091 0.8425 0.0186 0.0000 0.0000 7. (1.91611) BD ( 1)Al 2 -Cl 5 ( 18.68%) 0.4322*Al 2 s( 14.83%)p 4.42( 65.61%)d 1.32( 19.56%) 0.0000 0.0031 -0.3836 0.0337 -0.0015 -0.5779 0.0099 0.0027 -0.5675 -0.0034 0.0000 0.0000 0.0000 -0.3945 0.0000 0.1495 0.1199 0.0575 ( 81.32%) 0.9018*Cl 5 s( 16.52%)p 5.05( 83.48%) -0.4065 -0.0019 0.3529 0.0091 0.8425 0.0186 0.0000 0.0000 8. (1.93727) BD ( 1)Al 2 -Br 7 ( 21.43%) 0.4630*Al 2 s( 34.93%)p 1.80( 62.85%)d 0.06( 2.22%) -0.0002 0.0026 0.5896 0.0409 -0.0017 -0.3608 0.0018 0.0000 0.0000 0.0000 0.0010 0.7059 -0.0018 0.0000 -0.0407 0.0000 0.0776 0.1204 ( 78.57%) 0.8864*Br 7 s( 49.10%)p 1.04( 50.90%) 0.7007 0.0043 0.7068 -0.0201 0.0000 0.0000 -0.0949 0.0038 9. (1.77479) BD ( 2)Al 2 -Br 7 ( 8.70%) 0.2950*Al 2 s( 0.00%)p 1.00( 35.77%)d 1.80( 64.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.5931 -0.0768 0.0000 0.0000 0.0000 -0.7160 0.0000 0.3599 0.0000 0.0000 ( 91.30%) 0.9555*Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0331 0.0000 0.0000 10. (1.93727) BD ( 1)Al 2 -Br 8 ( 21.43%) 0.4630*Al 2 s( 34.93%)p 1.80( 62.85%)d 0.06( 2.22%) -0.0002 0.0026 0.5896 0.0409 -0.0017 -0.3608 0.0018 0.0000 0.0000 0.0000 -0.0010 -0.7059 0.0018 0.0000 0.0407 0.0000 0.0776 0.1204 ( 78.57%) 0.8864*Br 8 s( 49.10%)p 1.04( 50.90%) 0.7007 0.0043 0.7068 -0.0201 0.0000 0.0000 0.0949 -0.0038 11. (1.99999) CR ( 1)Al 1 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0002 0.0000 0.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.98462) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 -0.0006 -0.0004 0.0000 -0.0054 0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0010 13. (1.99312) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0009 0.0002 -1.0000 0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0006 14. (1.99771) CR ( 4)Al 1 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0030 0.0008 0.0000 0.0000 0.0000 -0.0095 0.0000 0.0045 0.0000 0.0000 15. (1.99578) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0014 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 16. (1.99999) CR ( 1)Al 2 s(100.00%)p 0.00( 0.00%) 1.0000 0.0000 0.0002 0.0000 0.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.98462) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 -0.0006 -0.0004 0.0000 0.0054 -0.0001 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0011 -0.0010 18. (1.99312) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%)d 0.00( 0.00%) 0.0000 0.0000 0.0009 0.0002 1.0000 -0.0030 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0006 0.0006 19. (1.99771) CR ( 4)Al 2 s( 0.00%)p 1.00( 99.99%)d 0.00( 0.01%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.9999 -0.0030 0.0008 0.0000 0.0000 0.0000 0.0095 0.0000 -0.0045 0.0000 0.0000 20. (1.99578) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0014 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 21. (1.99458) LP ( 1)Cl 3 s( 83.13%)p 0.20( 16.87%) 0.9117 -0.0015 -0.2161 -0.0012 0.3493 0.0018 0.0000 0.0000 22. (1.96163) LP ( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0094 23. (1.93534) LP ( 3)Cl 3 s( 0.35%)p99.99( 99.65%) 0.0588 0.0020 0.9103 -0.0041 0.4097 -0.0049 0.0000 0.0000 24. (1.99458) LP ( 1)Cl 4 s( 83.13%)p 0.20( 16.87%) 0.9117 -0.0015 0.2161 0.0012 -0.3493 -0.0018 0.0000 0.0000 25. (1.96163) LP ( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0094 26. (1.93534) LP ( 3)Cl 4 s( 0.35%)p99.99( 99.65%) 0.0588 0.0020 -0.9103 0.0041 -0.4097 0.0049 0.0000 0.0000 27. (1.99458) LP ( 1)Cl 5 s( 83.13%)p 0.20( 16.87%) 0.9117 -0.0015 0.2161 0.0012 0.3493 0.0018 0.0000 0.0000 28. (1.96163) LP ( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0094 29. (1.93534) LP ( 3)Cl 5 s( 0.35%)p99.99( 99.65%) 0.0588 0.0020 -0.9103 0.0041 0.4097 -0.0049 0.0000 0.0000 30. (1.99458) LP ( 1)Cl 6 s( 83.13%)p 0.20( 16.87%) 0.9117 -0.0015 -0.2161 -0.0012 -0.3493 -0.0018 0.0000 0.0000 31. (1.96163) LP ( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0094 32. (1.93534) LP ( 3)Cl 6 s( 0.35%)p99.99( 99.65%) 0.0588 0.0020 0.9103 -0.0041 -0.4097 0.0049 0.0000 0.0000 33. (1.84594) LP ( 1)Br 7 s( 1.81%)p54.12( 98.19%) 0.1340 -0.0139 0.0000 0.0000 0.0000 0.0000 0.9899 0.0448 34. (1.84594) LP ( 1)Br 8 s( 1.81%)p54.12( 98.19%) 0.1340 -0.0139 0.0000 0.0000 0.0000 0.0000 -0.9899 -0.0448 35. (0.07976) RY*( 1)Al 1 s( 2.44%)p 0.47( 1.14%)d39.46( 96.42%) 0.0000 0.0000 -0.0954 0.1239 0.0000 -0.0866 0.0623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3561 0.9151 36. (0.04840) RY*( 2)Al 1 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0488 -0.0176 0.0000 0.0000 0.0000 0.4144 0.0000 0.9086 0.0000 0.0000 37. (0.03820) RY*( 3)Al 1 s( 0.37%)p49.39( 18.18%)d99.99( 81.45%) 0.0000 0.0000 -0.0347 0.0498 0.0000 -0.2389 -0.3532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8440 0.3196 38. (0.01398) RY*( 4)Al 1 s( 0.00%)p 1.00( 44.17%)d 1.26( 55.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0447 -0.6631 0.0000 0.7472 0.0000 0.0000 0.0000 39. (0.00225) RY*( 5)Al 1 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0427 0.9969 0.0000 0.0000 0.0000 0.0652 0.0000 -0.0127 0.0000 0.0000 40. (0.00167) RY*( 6)Al 1 s( 69.97%)p 0.37( 26.22%)d 0.05( 3.81%) 0.0000 0.0000 -0.0143 0.8364 0.0000 -0.0768 0.5062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1738 -0.0888 41. (0.00070) RY*( 7)Al 1 s( 0.00%)p 1.00( 56.16%)d 0.78( 43.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0363 0.7485 0.0000 0.6621 0.0000 0.0000 0.0000 42. (0.00055) RY*( 8)Al 1 s( 27.71%)p 2.22( 61.61%)d 0.39( 10.68%) 0.0000 0.0000 0.0059 0.5263 0.0000 0.0349 -0.7842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2996 -0.1306 43. (0.07976) RY*( 1)Al 2 s( 2.44%)p 0.47( 1.14%)d39.46( 96.42%) 0.0000 0.0000 -0.0954 0.1239 0.0000 0.0866 -0.0623 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.3561 0.9151 44. (0.04840) RY*( 2)Al 2 s( 0.00%)p 1.00( 0.27%)d99.99( 99.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0488 0.0176 0.0000 0.0000 0.0000 0.4144 0.0000 0.9086 0.0000 0.0000 45. (0.03820) RY*( 3)Al 2 s( 0.37%)p49.39( 18.18%)d99.99( 81.45%) 0.0000 0.0000 -0.0347 0.0498 0.0000 0.2389 0.3532 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8440 0.3196 46. (0.01398) RY*( 4)Al 2 s( 0.00%)p 1.00( 44.17%)d 1.26( 55.83%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0447 0.6631 0.0000 0.7472 0.0000 0.0000 0.0000 47. (0.00225) RY*( 5)Al 2 s( 0.00%)p 1.00( 99.56%)d 0.00( 0.44%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0427 0.9969 0.0000 0.0000 0.0000 -0.0652 0.0000 0.0127 0.0000 0.0000 48. (0.00167) RY*( 6)Al 2 s( 69.97%)p 0.37( 26.22%)d 0.05( 3.81%) 0.0000 0.0000 -0.0143 0.8364 0.0000 0.0768 -0.5062 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1738 -0.0888 49. (0.00070) RY*( 7)Al 2 s( 0.00%)p 1.00( 56.16%)d 0.78( 43.84%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.0363 0.7485 0.0000 -0.6621 0.0000 0.0000 0.0000 50. (0.00055) RY*( 8)Al 2 s( 27.71%)p 2.22( 61.61%)d 0.39( 10.68%) 0.0000 0.0000 0.0059 0.5263 0.0000 -0.0349 0.7842 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2996 -0.1306 51. (0.00064) RY*( 1)Cl 3 s( 37.03%)p 1.70( 62.97%) 0.0043 0.6085 0.0027 -0.6865 -0.0116 0.3978 0.0000 0.0000 52. (0.00009) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 53. (0.00007) RY*( 3)Cl 3 s( 51.76%)p 0.93( 48.24%) 54. (0.00004) RY*( 4)Cl 3 s( 11.21%)p 7.92( 88.79%) 55. (0.00064) RY*( 1)Cl 4 s( 37.03%)p 1.70( 62.97%) 0.0043 0.6085 -0.0027 0.6865 0.0116 -0.3978 0.0000 0.0000 56. (0.00009) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 57. (0.00007) RY*( 3)Cl 4 s( 51.76%)p 0.93( 48.24%) 58. (0.00004) RY*( 4)Cl 4 s( 11.21%)p 7.92( 88.79%) 59. (0.00064) RY*( 1)Cl 5 s( 37.03%)p 1.70( 62.97%) 0.0043 0.6085 -0.0027 0.6865 -0.0116 0.3978 0.0000 0.0000 60. (0.00009) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 61. (0.00007) RY*( 3)Cl 5 s( 51.76%)p 0.93( 48.24%) 62. (0.00004) RY*( 4)Cl 5 s( 11.21%)p 7.92( 88.79%) 63. (0.00064) RY*( 1)Cl 6 s( 37.03%)p 1.70( 62.97%) 0.0043 0.6085 0.0027 -0.6865 0.0116 -0.3978 0.0000 0.0000 64. (0.00009) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 65. (0.00007) RY*( 3)Cl 6 s( 51.76%)p 0.93( 48.24%) 66. (0.00004) RY*( 4)Cl 6 s( 11.21%)p 7.92( 88.79%) 67. (0.01484) RY*( 1)Br 7 s( 4.20%)p22.80( 95.80%) -0.0119 0.2046 0.0000 0.0000 0.0000 0.0000 -0.0398 0.9780 68. (0.01271) RY*( 2)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0331 0.9995 0.0000 0.0000 69. (0.00236) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0284 0.9996 0.0000 0.0000 0.0000 0.0000 70. (0.00129) RY*( 4)Br 7 s( 95.79%)p 0.04( 4.21%) -0.0018 0.9787 0.0000 0.0000 0.0000 0.0000 0.0232 -0.2039 71. (0.01484) RY*( 1)Br 8 s( 4.20%)p22.80( 95.80%) -0.0119 0.2046 0.0000 0.0000 0.0000 0.0000 0.0398 -0.9780 72. (0.01271) RY*( 2)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0331 0.9995 0.0000 0.0000 73. (0.00236) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0284 0.9996 0.0000 0.0000 0.0000 0.0000 74. (0.00129) RY*( 4)Br 8 s( 95.79%)p 0.04( 4.21%) -0.0018 0.9787 0.0000 0.0000 0.0000 0.0000 -0.0232 0.2039 75. (0.13535) BD*( 1)Al 1 -Cl 3 ( 81.32%) 0.9018*Al 1 s( 14.83%)p 4.42( 65.61%)d 1.32( 19.56%) 0.0000 0.0031 -0.3836 0.0337 0.0015 0.5779 -0.0099 0.0027 -0.5675 -0.0034 0.0000 0.0000 0.0000 0.3945 0.0000 -0.1495 0.1199 0.0575 ( 18.68%) -0.4322*Cl 3 s( 16.52%)p 5.05( 83.48%) -0.4065 -0.0019 -0.3529 -0.0091 0.8425 0.0186 0.0000 0.0000 76. (0.13535) BD*( 1)Al 1 -Cl 6 ( 81.32%) 0.9018*Al 1 s( 14.83%)p 4.42( 65.61%)d 1.32( 19.56%) 0.0000 -0.0031 0.3836 -0.0337 -0.0015 -0.5779 0.0099 0.0027 -0.5675 -0.0034 0.0000 0.0000 0.0000 0.3945 0.0000 -0.1495 -0.1199 -0.0575 ( 18.68%) -0.4322*Cl 6 s( 16.52%)p 5.05( 83.48%) 0.4065 0.0019 0.3529 0.0091 0.8425 0.0186 0.0000 0.0000 77. (0.10915) BD*( 1)Al 1 -Br 7 ( 78.57%) 0.8864*Al 1 s( 34.93%)p 1.80( 62.85%)d 0.06( 2.22%) 0.0002 -0.0026 -0.5896 -0.0409 -0.0017 -0.3608 0.0018 0.0000 0.0000 0.0000 -0.0010 -0.7059 0.0018 0.0000 -0.0407 0.0000 -0.0776 -0.1204 ( 21.43%) -0.4630*Br 7 s( 49.10%)p 1.04( 50.90%) -0.7007 -0.0043 0.7068 -0.0201 0.0000 0.0000 0.0949 -0.0038 78. (0.10915) BD*( 1)Al 1 -Br 8 ( 78.57%) 0.8864*Al 1 s( 34.93%)p 1.80( 62.85%)d 0.06( 2.22%) 0.0002 -0.0026 -0.5896 -0.0409 -0.0017 -0.3608 0.0018 0.0000 0.0000 0.0000 0.0010 0.7059 -0.0018 0.0000 0.0407 0.0000 -0.0776 -0.1204 ( 21.43%) -0.4630*Br 8 s( 49.10%)p 1.04( 50.90%) -0.7007 -0.0043 0.7068 -0.0201 0.0000 0.0000 -0.0949 0.0038 79. (0.21078) BD*( 2)Al 1 -Br 8 ( 91.30%) 0.9555*Al 1 s( 0.00%)p 1.00( 35.77%)d 1.80( 64.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.5931 -0.0768 0.0000 0.0000 0.0000 0.7160 0.0000 -0.3599 0.0000 0.0000 ( 8.70%) -0.2950*Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0331 0.0000 0.0000 80. (0.13535) BD*( 1)Al 2 -Cl 4 ( 81.32%) 0.9018*Al 2 s( 14.83%)p 4.42( 65.61%)d 1.32( 19.56%) 0.0000 -0.0031 0.3836 -0.0337 0.0015 0.5779 -0.0099 0.0027 -0.5675 -0.0034 0.0000 0.0000 0.0000 -0.3945 0.0000 0.1495 -0.1199 -0.0575 ( 18.68%) -0.4322*Cl 4 s( 16.52%)p 5.05( 83.48%) 0.4065 0.0019 -0.3529 -0.0091 0.8425 0.0186 0.0000 0.0000 81. (0.13535) BD*( 1)Al 2 -Cl 5 ( 81.32%) 0.9018*Al 2 s( 14.83%)p 4.42( 65.61%)d 1.32( 19.56%) 0.0000 0.0031 -0.3836 0.0337 -0.0015 -0.5779 0.0099 0.0027 -0.5675 -0.0034 0.0000 0.0000 0.0000 -0.3945 0.0000 0.1495 0.1199 0.0575 ( 18.68%) -0.4322*Cl 5 s( 16.52%)p 5.05( 83.48%) -0.4065 -0.0019 0.3529 0.0091 0.8425 0.0186 0.0000 0.0000 82. (0.10915) BD*( 1)Al 2 -Br 7 ( 78.57%) 0.8864*Al 2 s( 34.93%)p 1.80( 62.85%)d 0.06( 2.22%) -0.0002 0.0026 0.5896 0.0409 -0.0017 -0.3608 0.0018 0.0000 0.0000 0.0000 0.0010 0.7059 -0.0018 0.0000 -0.0407 0.0000 0.0776 0.1204 ( 21.43%) -0.4630*Br 7 s( 49.10%)p 1.04( 50.90%) 0.7007 0.0043 0.7068 -0.0201 0.0000 0.0000 -0.0949 0.0038 83. (0.21078) BD*( 2)Al 2 -Br 7 ( 91.30%) 0.9555*Al 2 s( 0.00%)p 1.00( 35.77%)d 1.80( 64.23%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0103 0.5931 -0.0768 0.0000 0.0000 0.0000 -0.7160 0.0000 0.3599 0.0000 0.0000 ( 8.70%) -0.2950*Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.9995 -0.0331 0.0000 0.0000 84. (0.10915) BD*( 1)Al 2 -Br 8 ( 78.57%) 0.8864*Al 2 s( 34.93%)p 1.80( 62.85%)d 0.06( 2.22%) -0.0002 0.0026 0.5896 0.0409 -0.0017 -0.3608 0.0018 0.0000 0.0000 0.0000 -0.0010 -0.7059 0.0018 0.0000 0.0407 0.0000 0.0776 0.1204 ( 21.43%) -0.4630*Br 8 s( 49.10%)p 1.04( 50.90%) 0.7007 0.0043 0.7068 -0.0201 0.0000 0.0000 0.0949 -0.0038 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 90.0 119.1 90.0 135.1 16.0 90.0 292.8 6.3 2. BD ( 1)Al 1 -Cl 6 90.0 240.9 90.0 224.9 16.0 90.0 67.2 6.3 3. BD ( 1)Al 1 -Br 7 42.2 0.0 27.1 0.0 15.1 97.6 180.0 40.2 4. BD ( 1)Al 1 -Br 8 137.8 0.0 152.9 0.0 15.1 82.4 180.0 40.2 5. BD ( 2)Al 1 -Br 8 137.8 0.0 90.0 90.0 90.0 90.0 90.0 90.0 6. BD ( 1)Al 2 -Cl 4 90.0 299.1 90.0 315.1 16.0 90.0 112.8 6.3 7. BD ( 1)Al 2 -Cl 5 90.0 60.9 90.0 44.9 16.0 90.0 247.2 6.3 8. BD ( 1)Al 2 -Br 7 42.2 180.0 27.1 180.0 15.1 97.6 0.0 40.2 9. BD ( 2)Al 2 -Br 7 42.2 180.0 90.0 90.0 90.0 90.0 90.0 90.0 10. BD ( 1)Al 2 -Br 8 137.8 180.0 152.9 180.0 15.1 82.4 0.0 40.2 22. LP ( 2)Cl 3 -- -- 0.0 0.0 -- -- -- -- 23. LP ( 3)Cl 3 -- -- 90.0 24.1 -- -- -- -- 25. LP ( 2)Cl 4 -- -- 0.0 0.0 -- -- -- -- 26. LP ( 3)Cl 4 -- -- 90.0 204.1 -- -- -- -- 28. LP ( 2)Cl 5 -- -- 0.0 0.0 -- -- -- -- 29. LP ( 3)Cl 5 -- -- 90.0 155.9 -- -- -- -- 31. LP ( 2)Cl 6 -- -- 0.0 0.0 -- -- -- -- 32. LP ( 3)Cl 6 -- -- 90.0 335.9 -- -- -- -- 33. LP ( 1)Br 7 -- -- 0.0 0.0 -- -- -- -- 34. LP ( 1)Br 8 -- -- 180.0 0.0 -- -- -- -- 75. BD*( 1)Al 1 -Cl 3 90.0 119.1 90.0 135.1 16.0 90.0 292.8 6.3 76. BD*( 1)Al 1 -Cl 6 90.0 240.9 90.0 224.9 16.0 90.0 67.2 6.3 77. BD*( 1)Al 1 -Br 7 42.2 0.0 27.1 0.0 15.1 97.6 180.0 40.2 78. BD*( 1)Al 1 -Br 8 137.8 0.0 152.9 0.0 15.1 82.4 180.0 40.2 79. BD*( 2)Al 1 -Br 8 137.8 0.0 90.0 90.0 90.0 90.0 90.0 90.0 80. BD*( 1)Al 2 -Cl 4 90.0 299.1 90.0 315.1 16.0 90.0 112.8 6.3 81. BD*( 1)Al 2 -Cl 5 90.0 60.9 90.0 44.9 16.0 90.0 247.2 6.3 82. BD*( 1)Al 2 -Br 7 42.2 180.0 27.1 180.0 15.1 97.6 0.0 40.2 83. BD*( 2)Al 2 -Br 7 42.2 180.0 90.0 90.0 90.0 90.0 90.0 90.0 84. BD*( 1)Al 2 -Br 8 137.8 180.0 152.9 180.0 15.1 82.4 0.0 40.2 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 35. RY*( 1)Al 1 0.60 0.97 0.021 1. BD ( 1)Al 1 -Cl 3 / 37. RY*( 3)Al 1 42.81 3.57 0.353 1. BD ( 1)Al 1 -Cl 3 / 40. RY*( 6)Al 1 11.31 1.16 0.104 1. BD ( 1)Al 1 -Cl 3 / 42. RY*( 8)Al 1 6.10 0.93 0.069 1. BD ( 1)Al 1 -Cl 3 / 43. RY*( 1)Al 2 2.75 0.97 0.046 1. BD ( 1)Al 1 -Cl 3 / 45. RY*( 3)Al 2 23.78 3.57 0.263 1. BD ( 1)Al 1 -Cl 3 / 48. RY*( 6)Al 2 13.26 1.16 0.113 1. BD ( 1)Al 1 -Cl 3 / 50. RY*( 8)Al 2 8.88 0.93 0.083 1. BD ( 1)Al 1 -Cl 3 / 67. RY*( 1)Br 7 12.38 1.41 0.120 1. BD ( 1)Al 1 -Cl 3 / 70. RY*( 4)Br 7 16.48 6.25 0.293 1. BD ( 1)Al 1 -Cl 3 / 71. RY*( 1)Br 8 12.38 1.41 0.120 1. BD ( 1)Al 1 -Cl 3 / 74. RY*( 4)Br 8 16.48 6.25 0.293 1. BD ( 1)Al 1 -Cl 3 / 75. BD*( 1)Al 1 -Cl 3 6.37 0.73 0.062 1. BD ( 1)Al 1 -Cl 3 / 77. BD*( 1)Al 1 -Br 7 41.66 3.99 0.366 1. BD ( 1)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Br 8 41.66 3.99 0.366 1. BD ( 1)Al 1 -Cl 3 / 79. BD*( 2)Al 1 -Br 8 27.03 0.65 0.122 1. BD ( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 2 -Cl 4 9.53 0.73 0.075 1. BD ( 1)Al 1 -Cl 3 / 81. BD*( 1)Al 2 -Cl 5 5.03 0.73 0.055 1. BD ( 1)Al 1 -Cl 3 / 82. BD*( 1)Al 2 -Br 7 34.53 3.99 0.334 1. BD ( 1)Al 1 -Cl 3 / 83. BD*( 2)Al 2 -Br 7 3.15 0.65 0.042 1. BD ( 1)Al 1 -Cl 3 / 84. BD*( 1)Al 2 -Br 8 34.53 3.99 0.334 2. BD ( 1)Al 1 -Cl 6 / 35. RY*( 1)Al 1 0.60 0.97 0.021 2. BD ( 1)Al 1 -Cl 6 / 37. RY*( 3)Al 1 42.81 3.57 0.353 2. BD ( 1)Al 1 -Cl 6 / 40. RY*( 6)Al 1 11.31 1.16 0.104 2. BD ( 1)Al 1 -Cl 6 / 42. RY*( 8)Al 1 6.10 0.93 0.069 2. BD ( 1)Al 1 -Cl 6 / 43. RY*( 1)Al 2 2.75 0.97 0.046 2. BD ( 1)Al 1 -Cl 6 / 45. RY*( 3)Al 2 23.78 3.57 0.263 2. BD ( 1)Al 1 -Cl 6 / 48. RY*( 6)Al 2 13.26 1.16 0.113 2. BD ( 1)Al 1 -Cl 6 / 50. RY*( 8)Al 2 8.88 0.93 0.083 2. BD ( 1)Al 1 -Cl 6 / 67. RY*( 1)Br 7 12.38 1.41 0.120 2. BD ( 1)Al 1 -Cl 6 / 70. RY*( 4)Br 7 16.48 6.25 0.293 2. BD ( 1)Al 1 -Cl 6 / 71. RY*( 1)Br 8 12.38 1.41 0.120 2. BD ( 1)Al 1 -Cl 6 / 74. RY*( 4)Br 8 16.48 6.25 0.293 2. BD ( 1)Al 1 -Cl 6 / 76. BD*( 1)Al 1 -Cl 6 6.37 0.73 0.062 2. BD ( 1)Al 1 -Cl 6 / 77. BD*( 1)Al 1 -Br 7 41.66 3.99 0.366 2. BD ( 1)Al 1 -Cl 6 / 78. BD*( 1)Al 1 -Br 8 41.66 3.99 0.366 2. BD ( 1)Al 1 -Cl 6 / 79. BD*( 2)Al 1 -Br 8 27.03 0.65 0.122 2. BD ( 1)Al 1 -Cl 6 / 80. BD*( 1)Al 2 -Cl 4 5.03 0.73 0.055 2. BD ( 1)Al 1 -Cl 6 / 81. BD*( 1)Al 2 -Cl 5 9.53 0.73 0.075 2. BD ( 1)Al 1 -Cl 6 / 82. BD*( 1)Al 2 -Br 7 34.53 3.99 0.334 2. BD ( 1)Al 1 -Cl 6 / 83. BD*( 2)Al 2 -Br 7 3.15 0.65 0.042 2. BD ( 1)Al 1 -Cl 6 / 84. BD*( 1)Al 2 -Br 8 34.53 3.99 0.334 3. BD ( 1)Al 1 -Br 7 / 35. RY*( 1)Al 1 1.87 1.45 0.047 3. BD ( 1)Al 1 -Br 7 / 37. RY*( 3)Al 1 4.50 4.05 0.121 3. BD ( 1)Al 1 -Br 7 / 38. RY*( 4)Al 1 6.52 6.81 0.191 3. BD ( 1)Al 1 -Br 7 / 40. RY*( 6)Al 1 2.62 1.64 0.059 3. BD ( 1)Al 1 -Br 7 / 41. RY*( 7)Al 1 4.01 2.12 0.084 3. BD ( 1)Al 1 -Br 7 / 42. RY*( 8)Al 1 2.43 1.42 0.053 3. BD ( 1)Al 1 -Br 7 / 43. RY*( 1)Al 2 1.17 1.45 0.037 3. BD ( 1)Al 1 -Br 7 / 45. RY*( 3)Al 2 9.09 4.05 0.172 3. BD ( 1)Al 1 -Br 7 / 46. RY*( 4)Al 2 6.40 6.81 0.189 3. BD ( 1)Al 1 -Br 7 / 48. RY*( 6)Al 2 5.77 1.64 0.088 3. BD ( 1)Al 1 -Br 7 / 49. RY*( 7)Al 2 4.61 2.12 0.090 3. BD ( 1)Al 1 -Br 7 / 50. RY*( 8)Al 2 1.34 1.42 0.039 3. BD ( 1)Al 1 -Br 7 / 67. RY*( 1)Br 7 5.32 1.90 0.091 3. BD ( 1)Al 1 -Br 7 / 70. RY*( 4)Br 7 14.82 6.73 0.286 3. BD ( 1)Al 1 -Br 7 / 74. RY*( 4)Br 8 0.50 6.73 0.053 3. BD ( 1)Al 1 -Br 7 / 77. BD*( 1)Al 1 -Br 7 18.43 4.48 0.259 3. BD ( 1)Al 1 -Br 7 / 78. BD*( 1)Al 1 -Br 8 1.11 4.48 0.064 3. BD ( 1)Al 1 -Br 7 / 80. BD*( 1)Al 2 -Cl 4 14.44 1.21 0.120 3. BD ( 1)Al 1 -Br 7 / 81. BD*( 1)Al 2 -Cl 5 14.44 1.21 0.120 3. BD ( 1)Al 1 -Br 7 / 82. BD*( 1)Al 2 -Br 7 45.84 4.48 0.409 3. BD ( 1)Al 1 -Br 7 / 84. BD*( 1)Al 2 -Br 8 12.14 4.48 0.211 4. BD ( 1)Al 1 -Br 8 / 35. RY*( 1)Al 1 1.87 1.45 0.047 4. BD ( 1)Al 1 -Br 8 / 37. RY*( 3)Al 1 4.50 4.05 0.121 4. BD ( 1)Al 1 -Br 8 / 38. RY*( 4)Al 1 6.52 6.81 0.191 4. BD ( 1)Al 1 -Br 8 / 40. RY*( 6)Al 1 2.62 1.64 0.059 4. BD ( 1)Al 1 -Br 8 / 41. RY*( 7)Al 1 4.01 2.12 0.084 4. BD ( 1)Al 1 -Br 8 / 42. RY*( 8)Al 1 2.43 1.42 0.053 4. BD ( 1)Al 1 -Br 8 / 43. RY*( 1)Al 2 1.17 1.45 0.037 4. BD ( 1)Al 1 -Br 8 / 45. RY*( 3)Al 2 9.09 4.05 0.172 4. BD ( 1)Al 1 -Br 8 / 46. RY*( 4)Al 2 6.40 6.81 0.189 4. BD ( 1)Al 1 -Br 8 / 48. RY*( 6)Al 2 5.77 1.64 0.088 4. BD ( 1)Al 1 -Br 8 / 49. RY*( 7)Al 2 4.61 2.12 0.090 4. BD ( 1)Al 1 -Br 8 / 50. RY*( 8)Al 2 1.34 1.42 0.039 4. BD ( 1)Al 1 -Br 8 / 70. RY*( 4)Br 7 0.50 6.73 0.053 4. BD ( 1)Al 1 -Br 8 / 71. RY*( 1)Br 8 5.32 1.90 0.091 4. BD ( 1)Al 1 -Br 8 / 74. RY*( 4)Br 8 14.82 6.73 0.286 4. BD ( 1)Al 1 -Br 8 / 77. BD*( 1)Al 1 -Br 7 1.11 4.48 0.064 4. BD ( 1)Al 1 -Br 8 / 78. BD*( 1)Al 1 -Br 8 18.43 4.48 0.259 4. BD ( 1)Al 1 -Br 8 / 80. BD*( 1)Al 2 -Cl 4 14.44 1.21 0.120 4. BD ( 1)Al 1 -Br 8 / 81. BD*( 1)Al 2 -Cl 5 14.44 1.21 0.120 4. BD ( 1)Al 1 -Br 8 / 82. BD*( 1)Al 2 -Br 7 12.14 4.48 0.211 4. BD ( 1)Al 1 -Br 8 / 84. BD*( 1)Al 2 -Br 8 45.84 4.48 0.409 5. BD ( 2)Al 1 -Br 8 / 44. RY*( 2)Al 2 18.37 0.88 0.119 5. BD ( 2)Al 1 -Br 8 / 68. RY*( 2)Br 7 2.38 0.95 0.045 5. BD ( 2)Al 1 -Br 8 / 72. RY*( 2)Br 8 0.80 0.95 0.026 5. BD ( 2)Al 1 -Br 8 / 75. BD*( 1)Al 1 -Cl 3 19.42 0.80 0.114 5. BD ( 2)Al 1 -Br 8 / 76. BD*( 1)Al 1 -Cl 6 19.42 0.80 0.114 5. BD ( 2)Al 1 -Br 8 / 79. BD*( 2)Al 1 -Br 8 1.34 0.72 0.028 5. BD ( 2)Al 1 -Br 8 / 80. BD*( 1)Al 2 -Cl 4 11.48 0.80 0.087 5. BD ( 2)Al 1 -Br 8 / 81. BD*( 1)Al 2 -Cl 5 11.48 0.80 0.087 5. BD ( 2)Al 1 -Br 8 / 83. BD*( 2)Al 2 -Br 7 57.38 0.72 0.182 6. BD ( 1)Al 2 -Cl 4 / 35. RY*( 1)Al 1 2.75 0.97 0.046 6. BD ( 1)Al 2 -Cl 4 / 37. RY*( 3)Al 1 23.78 3.57 0.263 6. BD ( 1)Al 2 -Cl 4 / 40. RY*( 6)Al 1 13.26 1.16 0.113 6. BD ( 1)Al 2 -Cl 4 / 42. RY*( 8)Al 1 8.88 0.93 0.083 6. BD ( 1)Al 2 -Cl 4 / 43. RY*( 1)Al 2 0.60 0.97 0.021 6. BD ( 1)Al 2 -Cl 4 / 45. RY*( 3)Al 2 42.81 3.57 0.353 6. BD ( 1)Al 2 -Cl 4 / 48. RY*( 6)Al 2 11.31 1.16 0.104 6. BD ( 1)Al 2 -Cl 4 / 50. RY*( 8)Al 2 6.10 0.93 0.069 6. BD ( 1)Al 2 -Cl 4 / 67. RY*( 1)Br 7 12.38 1.41 0.120 6. BD ( 1)Al 2 -Cl 4 / 70. RY*( 4)Br 7 16.48 6.25 0.293 6. BD ( 1)Al 2 -Cl 4 / 71. RY*( 1)Br 8 12.38 1.41 0.120 6. BD ( 1)Al 2 -Cl 4 / 74. RY*( 4)Br 8 16.48 6.25 0.293 6. BD ( 1)Al 2 -Cl 4 / 75. BD*( 1)Al 1 -Cl 3 9.53 0.73 0.075 6. BD ( 1)Al 2 -Cl 4 / 76. BD*( 1)Al 1 -Cl 6 5.03 0.73 0.055 6. BD ( 1)Al 2 -Cl 4 / 77. BD*( 1)Al 1 -Br 7 34.53 3.99 0.334 6. BD ( 1)Al 2 -Cl 4 / 78. BD*( 1)Al 1 -Br 8 34.53 3.99 0.334 6. BD ( 1)Al 2 -Cl 4 / 79. BD*( 2)Al 1 -Br 8 3.15 0.65 0.042 6. BD ( 1)Al 2 -Cl 4 / 80. BD*( 1)Al 2 -Cl 4 6.37 0.73 0.062 6. BD ( 1)Al 2 -Cl 4 / 82. BD*( 1)Al 2 -Br 7 41.66 3.99 0.366 6. BD ( 1)Al 2 -Cl 4 / 83. BD*( 2)Al 2 -Br 7 27.03 0.65 0.122 6. BD ( 1)Al 2 -Cl 4 / 84. BD*( 1)Al 2 -Br 8 41.66 3.99 0.366 7. BD ( 1)Al 2 -Cl 5 / 35. RY*( 1)Al 1 2.75 0.97 0.046 7. BD ( 1)Al 2 -Cl 5 / 37. RY*( 3)Al 1 23.78 3.57 0.263 7. BD ( 1)Al 2 -Cl 5 / 40. RY*( 6)Al 1 13.26 1.16 0.113 7. BD ( 1)Al 2 -Cl 5 / 42. RY*( 8)Al 1 8.88 0.93 0.083 7. BD ( 1)Al 2 -Cl 5 / 43. RY*( 1)Al 2 0.60 0.97 0.021 7. BD ( 1)Al 2 -Cl 5 / 45. RY*( 3)Al 2 42.81 3.57 0.353 7. BD ( 1)Al 2 -Cl 5 / 48. RY*( 6)Al 2 11.31 1.16 0.104 7. BD ( 1)Al 2 -Cl 5 / 50. RY*( 8)Al 2 6.10 0.93 0.069 7. BD ( 1)Al 2 -Cl 5 / 67. RY*( 1)Br 7 12.38 1.41 0.120 7. BD ( 1)Al 2 -Cl 5 / 70. RY*( 4)Br 7 16.48 6.25 0.293 7. BD ( 1)Al 2 -Cl 5 / 71. RY*( 1)Br 8 12.38 1.41 0.120 7. BD ( 1)Al 2 -Cl 5 / 74. RY*( 4)Br 8 16.48 6.25 0.293 7. BD ( 1)Al 2 -Cl 5 / 75. BD*( 1)Al 1 -Cl 3 5.03 0.73 0.055 7. BD ( 1)Al 2 -Cl 5 / 76. BD*( 1)Al 1 -Cl 6 9.53 0.73 0.075 7. BD ( 1)Al 2 -Cl 5 / 77. BD*( 1)Al 1 -Br 7 34.53 3.99 0.334 7. BD ( 1)Al 2 -Cl 5 / 78. BD*( 1)Al 1 -Br 8 34.53 3.99 0.334 7. BD ( 1)Al 2 -Cl 5 / 79. BD*( 2)Al 1 -Br 8 3.15 0.65 0.042 7. BD ( 1)Al 2 -Cl 5 / 81. BD*( 1)Al 2 -Cl 5 6.37 0.73 0.062 7. BD ( 1)Al 2 -Cl 5 / 82. BD*( 1)Al 2 -Br 7 41.66 3.99 0.366 7. BD ( 1)Al 2 -Cl 5 / 83. BD*( 2)Al 2 -Br 7 27.03 0.65 0.122 7. BD ( 1)Al 2 -Cl 5 / 84. BD*( 1)Al 2 -Br 8 41.66 3.99 0.366 8. BD ( 1)Al 2 -Br 7 / 35. RY*( 1)Al 1 1.17 1.45 0.037 8. BD ( 1)Al 2 -Br 7 / 37. RY*( 3)Al 1 9.09 4.05 0.172 8. BD ( 1)Al 2 -Br 7 / 38. RY*( 4)Al 1 6.40 6.81 0.189 8. BD ( 1)Al 2 -Br 7 / 40. RY*( 6)Al 1 5.77 1.64 0.088 8. BD ( 1)Al 2 -Br 7 / 41. RY*( 7)Al 1 4.61 2.12 0.090 8. BD ( 1)Al 2 -Br 7 / 42. RY*( 8)Al 1 1.34 1.42 0.039 8. BD ( 1)Al 2 -Br 7 / 43. RY*( 1)Al 2 1.87 1.45 0.047 8. BD ( 1)Al 2 -Br 7 / 45. RY*( 3)Al 2 4.50 4.05 0.121 8. BD ( 1)Al 2 -Br 7 / 46. RY*( 4)Al 2 6.52 6.81 0.191 8. BD ( 1)Al 2 -Br 7 / 48. RY*( 6)Al 2 2.62 1.64 0.059 8. BD ( 1)Al 2 -Br 7 / 49. RY*( 7)Al 2 4.01 2.12 0.084 8. BD ( 1)Al 2 -Br 7 / 50. RY*( 8)Al 2 2.43 1.42 0.053 8. BD ( 1)Al 2 -Br 7 / 67. RY*( 1)Br 7 5.32 1.90 0.091 8. BD ( 1)Al 2 -Br 7 / 70. RY*( 4)Br 7 14.82 6.73 0.286 8. BD ( 1)Al 2 -Br 7 / 74. RY*( 4)Br 8 0.50 6.73 0.053 8. BD ( 1)Al 2 -Br 7 / 75. BD*( 1)Al 1 -Cl 3 14.44 1.21 0.120 8. BD ( 1)Al 2 -Br 7 / 76. BD*( 1)Al 1 -Cl 6 14.44 1.21 0.120 8. BD ( 1)Al 2 -Br 7 / 77. BD*( 1)Al 1 -Br 7 45.84 4.48 0.409 8. BD ( 1)Al 2 -Br 7 / 78. BD*( 1)Al 1 -Br 8 12.14 4.48 0.211 8. BD ( 1)Al 2 -Br 7 / 82. BD*( 1)Al 2 -Br 7 18.43 4.48 0.259 8. BD ( 1)Al 2 -Br 7 / 84. BD*( 1)Al 2 -Br 8 1.11 4.48 0.064 9. BD ( 2)Al 2 -Br 7 / 36. RY*( 2)Al 1 18.37 0.88 0.119 9. BD ( 2)Al 2 -Br 7 / 68. RY*( 2)Br 7 0.80 0.95 0.026 9. BD ( 2)Al 2 -Br 7 / 72. RY*( 2)Br 8 2.38 0.95 0.045 9. BD ( 2)Al 2 -Br 7 / 75. BD*( 1)Al 1 -Cl 3 11.48 0.80 0.087 9. BD ( 2)Al 2 -Br 7 / 76. BD*( 1)Al 1 -Cl 6 11.48 0.80 0.087 9. BD ( 2)Al 2 -Br 7 / 79. BD*( 2)Al 1 -Br 8 57.38 0.72 0.182 9. BD ( 2)Al 2 -Br 7 / 80. BD*( 1)Al 2 -Cl 4 19.42 0.80 0.114 9. BD ( 2)Al 2 -Br 7 / 81. BD*( 1)Al 2 -Cl 5 19.42 0.80 0.114 9. BD ( 2)Al 2 -Br 7 / 83. BD*( 2)Al 2 -Br 7 1.34 0.72 0.028 10. BD ( 1)Al 2 -Br 8 / 35. RY*( 1)Al 1 1.17 1.45 0.037 10. BD ( 1)Al 2 -Br 8 / 37. RY*( 3)Al 1 9.09 4.05 0.172 10. BD ( 1)Al 2 -Br 8 / 38. RY*( 4)Al 1 6.40 6.81 0.189 10. BD ( 1)Al 2 -Br 8 / 40. RY*( 6)Al 1 5.77 1.64 0.088 10. BD ( 1)Al 2 -Br 8 / 41. RY*( 7)Al 1 4.61 2.12 0.090 10. BD ( 1)Al 2 -Br 8 / 42. RY*( 8)Al 1 1.34 1.42 0.039 10. BD ( 1)Al 2 -Br 8 / 43. RY*( 1)Al 2 1.87 1.45 0.047 10. BD ( 1)Al 2 -Br 8 / 45. RY*( 3)Al 2 4.50 4.05 0.121 10. BD ( 1)Al 2 -Br 8 / 46. RY*( 4)Al 2 6.52 6.81 0.191 10. BD ( 1)Al 2 -Br 8 / 48. RY*( 6)Al 2 2.62 1.64 0.059 10. BD ( 1)Al 2 -Br 8 / 49. RY*( 7)Al 2 4.01 2.12 0.084 10. BD ( 1)Al 2 -Br 8 / 50. RY*( 8)Al 2 2.43 1.42 0.053 10. BD ( 1)Al 2 -Br 8 / 70. RY*( 4)Br 7 0.50 6.73 0.053 10. BD ( 1)Al 2 -Br 8 / 71. RY*( 1)Br 8 5.32 1.90 0.091 10. BD ( 1)Al 2 -Br 8 / 74. RY*( 4)Br 8 14.82 6.73 0.286 10. BD ( 1)Al 2 -Br 8 / 75. BD*( 1)Al 1 -Cl 3 14.44 1.21 0.120 10. BD ( 1)Al 2 -Br 8 / 76. BD*( 1)Al 1 -Cl 6 14.44 1.21 0.120 10. BD ( 1)Al 2 -Br 8 / 77. BD*( 1)Al 1 -Br 7 12.14 4.48 0.211 10. BD ( 1)Al 2 -Br 8 / 78. BD*( 1)Al 1 -Br 8 45.84 4.48 0.409 10. BD ( 1)Al 2 -Br 8 / 82. BD*( 1)Al 2 -Br 7 1.11 4.48 0.064 10. BD ( 1)Al 2 -Br 8 / 84. BD*( 1)Al 2 -Br 8 18.43 4.48 0.259 11. CR ( 1)Al 1 / 75. BD*( 1)Al 1 -Cl 3 1.74 55.82 0.288 11. CR ( 1)Al 1 / 76. BD*( 1)Al 1 -Cl 6 1.74 55.82 0.288 11. CR ( 1)Al 1 / 82. BD*( 1)Al 2 -Br 7 2.21 59.09 0.332 11. CR ( 1)Al 1 / 84. BD*( 1)Al 2 -Br 8 2.21 59.09 0.332 12. CR ( 2)Al 1 / 45. RY*( 3)Al 2 4.48 7.93 0.169 12. CR ( 2)Al 1 / 75. BD*( 1)Al 1 -Cl 3 15.41 5.09 0.258 12. CR ( 2)Al 1 / 76. BD*( 1)Al 1 -Cl 6 15.41 5.09 0.258 12. CR ( 2)Al 1 / 77. BD*( 1)Al 1 -Br 7 4.17 8.36 0.171 12. CR ( 2)Al 1 / 78. BD*( 1)Al 1 -Br 8 4.17 8.36 0.171 12. CR ( 2)Al 1 / 80. BD*( 1)Al 2 -Cl 4 1.24 5.09 0.073 12. CR ( 2)Al 1 / 81. BD*( 1)Al 2 -Cl 5 1.24 5.09 0.073 12. CR ( 2)Al 1 / 82. BD*( 1)Al 2 -Br 7 3.82 8.36 0.163 12. CR ( 2)Al 1 / 84. BD*( 1)Al 2 -Br 8 3.82 8.36 0.163 13. CR ( 3)Al 1 / 35. RY*( 1)Al 1 1.25 3.54 0.060 13. CR ( 3)Al 1 / 37. RY*( 3)Al 1 1.80 6.14 0.095 13. CR ( 3)Al 1 / 45. RY*( 3)Al 2 3.54 6.14 0.133 13. CR ( 3)Al 1 / 48. RY*( 6)Al 2 0.64 3.73 0.044 13. CR ( 3)Al 1 / 67. RY*( 1)Br 7 0.66 3.99 0.046 13. CR ( 3)Al 1 / 70. RY*( 4)Br 7 0.88 8.82 0.079 13. CR ( 3)Al 1 / 71. RY*( 1)Br 8 0.66 3.99 0.046 13. CR ( 3)Al 1 / 74. RY*( 4)Br 8 0.88 8.82 0.079 13. CR ( 3)Al 1 / 75. BD*( 1)Al 1 -Cl 3 2.77 3.30 0.088 13. CR ( 3)Al 1 / 76. BD*( 1)Al 1 -Cl 6 2.77 3.30 0.088 13. CR ( 3)Al 1 / 77. BD*( 1)Al 1 -Br 7 6.80 6.57 0.194 13. CR ( 3)Al 1 / 78. BD*( 1)Al 1 -Br 8 6.80 6.57 0.194 13. CR ( 3)Al 1 / 82. BD*( 1)Al 2 -Br 7 0.82 6.57 0.067 13. CR ( 3)Al 1 / 84. BD*( 1)Al 2 -Br 8 0.82 6.57 0.067 14. CR ( 4)Al 1 / 75. BD*( 1)Al 1 -Cl 3 1.06 3.27 0.054 14. CR ( 4)Al 1 / 76. BD*( 1)Al 1 -Cl 6 1.06 3.27 0.054 14. CR ( 4)Al 1 / 79. BD*( 2)Al 1 -Br 8 6.12 3.20 0.132 15. CR ( 5)Al 1 / 38. RY*( 4)Al 1 0.76 8.89 0.074 15. CR ( 5)Al 1 / 46. RY*( 4)Al 2 1.35 8.89 0.098 15. CR ( 5)Al 1 / 67. RY*( 1)Br 7 0.53 3.97 0.041 15. CR ( 5)Al 1 / 71. RY*( 1)Br 8 0.53 3.97 0.041 15. CR ( 5)Al 1 / 77. BD*( 1)Al 1 -Br 7 1.74 6.56 0.098 15. CR ( 5)Al 1 / 78. BD*( 1)Al 1 -Br 8 1.74 6.56 0.098 16. CR ( 1)Al 2 / 77. BD*( 1)Al 1 -Br 7 2.21 59.09 0.332 16. CR ( 1)Al 2 / 78. BD*( 1)Al 1 -Br 8 2.21 59.09 0.332 16. CR ( 1)Al 2 / 80. BD*( 1)Al 2 -Cl 4 1.74 55.82 0.288 16. CR ( 1)Al 2 / 81. BD*( 1)Al 2 -Cl 5 1.74 55.82 0.288 17. CR ( 2)Al 2 / 37. RY*( 3)Al 1 4.48 7.93 0.169 17. CR ( 2)Al 2 / 75. BD*( 1)Al 1 -Cl 3 1.24 5.09 0.073 17. CR ( 2)Al 2 / 76. BD*( 1)Al 1 -Cl 6 1.24 5.09 0.073 17. CR ( 2)Al 2 / 77. BD*( 1)Al 1 -Br 7 3.82 8.36 0.163 17. CR ( 2)Al 2 / 78. BD*( 1)Al 1 -Br 8 3.82 8.36 0.163 17. CR ( 2)Al 2 / 80. BD*( 1)Al 2 -Cl 4 15.41 5.09 0.258 17. CR ( 2)Al 2 / 81. BD*( 1)Al 2 -Cl 5 15.41 5.09 0.258 17. CR ( 2)Al 2 / 82. BD*( 1)Al 2 -Br 7 4.17 8.36 0.171 17. CR ( 2)Al 2 / 84. BD*( 1)Al 2 -Br 8 4.17 8.36 0.171 18. CR ( 3)Al 2 / 37. RY*( 3)Al 1 3.54 6.14 0.133 18. CR ( 3)Al 2 / 40. RY*( 6)Al 1 0.64 3.73 0.044 18. CR ( 3)Al 2 / 43. RY*( 1)Al 2 1.25 3.54 0.060 18. CR ( 3)Al 2 / 45. RY*( 3)Al 2 1.80 6.14 0.095 18. CR ( 3)Al 2 / 67. RY*( 1)Br 7 0.66 3.99 0.046 18. CR ( 3)Al 2 / 70. RY*( 4)Br 7 0.88 8.82 0.079 18. CR ( 3)Al 2 / 71. RY*( 1)Br 8 0.66 3.99 0.046 18. CR ( 3)Al 2 / 74. RY*( 4)Br 8 0.88 8.82 0.079 18. CR ( 3)Al 2 / 77. BD*( 1)Al 1 -Br 7 0.82 6.57 0.067 18. CR ( 3)Al 2 / 78. BD*( 1)Al 1 -Br 8 0.82 6.57 0.067 18. CR ( 3)Al 2 / 80. BD*( 1)Al 2 -Cl 4 2.77 3.30 0.088 18. CR ( 3)Al 2 / 81. BD*( 1)Al 2 -Cl 5 2.77 3.30 0.088 18. CR ( 3)Al 2 / 82. BD*( 1)Al 2 -Br 7 6.80 6.57 0.194 18. CR ( 3)Al 2 / 84. BD*( 1)Al 2 -Br 8 6.80 6.57 0.194 19. CR ( 4)Al 2 / 80. BD*( 1)Al 2 -Cl 4 1.06 3.27 0.054 19. CR ( 4)Al 2 / 81. BD*( 1)Al 2 -Cl 5 1.06 3.27 0.054 19. CR ( 4)Al 2 / 83. BD*( 2)Al 2 -Br 7 6.12 3.20 0.132 20. CR ( 5)Al 2 / 38. RY*( 4)Al 1 1.35 8.89 0.098 20. CR ( 5)Al 2 / 46. RY*( 4)Al 2 0.76 8.89 0.074 20. CR ( 5)Al 2 / 67. RY*( 1)Br 7 0.53 3.97 0.041 20. CR ( 5)Al 2 / 71. RY*( 1)Br 8 0.53 3.97 0.041 20. CR ( 5)Al 2 / 82. BD*( 1)Al 2 -Br 7 1.74 6.56 0.098 20. CR ( 5)Al 2 / 84. BD*( 1)Al 2 -Br 8 1.74 6.56 0.098 21. LP ( 1)Cl 3 / 79. BD*( 2)Al 1 -Br 8 2.24 0.85 0.041 22. LP ( 2)Cl 3 / 36. RY*( 2)Al 1 1.29 0.66 0.026 22. LP ( 2)Cl 3 / 38. RY*( 4)Al 1 3.55 6.18 0.133 22. LP ( 2)Cl 3 / 41. RY*( 7)Al 1 2.70 1.49 0.057 22. LP ( 2)Cl 3 / 46. RY*( 4)Al 2 3.45 6.18 0.131 22. LP ( 2)Cl 3 / 49. RY*( 7)Al 2 2.78 1.49 0.058 22. LP ( 2)Cl 3 / 67. RY*( 1)Br 7 1.19 1.26 0.035 22. LP ( 2)Cl 3 / 70. RY*( 4)Br 7 1.85 6.10 0.096 22. LP ( 2)Cl 3 / 71. RY*( 1)Br 8 1.19 1.26 0.035 22. LP ( 2)Cl 3 / 74. RY*( 4)Br 8 1.85 6.10 0.096 22. LP ( 2)Cl 3 / 77. BD*( 1)Al 1 -Br 7 3.08 3.84 0.099 22. LP ( 2)Cl 3 / 78. BD*( 1)Al 1 -Br 8 3.08 3.84 0.099 22. LP ( 2)Cl 3 / 82. BD*( 1)Al 2 -Br 7 1.10 3.84 0.059 22. LP ( 2)Cl 3 / 84. BD*( 1)Al 2 -Br 8 1.10 3.84 0.059 23. LP ( 3)Cl 3 / 37. RY*( 3)Al 1 2.65 3.42 0.085 23. LP ( 3)Cl 3 / 40. RY*( 6)Al 1 2.59 1.01 0.046 23. LP ( 3)Cl 3 / 42. RY*( 8)Al 1 1.06 0.78 0.026 23. LP ( 3)Cl 3 / 45. RY*( 3)Al 2 4.36 3.42 0.110 23. LP ( 3)Cl 3 / 48. RY*( 6)Al 2 1.59 1.01 0.036 23. LP ( 3)Cl 3 / 50. RY*( 8)Al 2 1.13 0.78 0.027 23. LP ( 3)Cl 3 / 67. RY*( 1)Br 7 1.91 1.26 0.044 23. LP ( 3)Cl 3 / 70. RY*( 4)Br 7 2.58 6.10 0.114 23. LP ( 3)Cl 3 / 71. RY*( 1)Br 8 1.91 1.26 0.044 23. LP ( 3)Cl 3 / 74. RY*( 4)Br 8 2.58 6.10 0.114 23. LP ( 3)Cl 3 / 75. BD*( 1)Al 1 -Cl 3 1.06 0.57 0.022 23. LP ( 3)Cl 3 / 76. BD*( 1)Al 1 -Cl 6 9.52 0.57 0.067 23. LP ( 3)Cl 3 / 77. BD*( 1)Al 1 -Br 7 7.29 3.84 0.151 23. LP ( 3)Cl 3 / 78. BD*( 1)Al 1 -Br 8 7.29 3.84 0.151 23. LP ( 3)Cl 3 / 79. BD*( 2)Al 1 -Br 8 2.49 0.49 0.033 23. LP ( 3)Cl 3 / 80. BD*( 1)Al 2 -Cl 4 2.14 0.57 0.032 23. LP ( 3)Cl 3 / 81. BD*( 1)Al 2 -Cl 5 0.88 0.57 0.020 23. LP ( 3)Cl 3 / 82. BD*( 1)Al 2 -Br 7 5.08 3.84 0.126 23. LP ( 3)Cl 3 / 84. BD*( 1)Al 2 -Br 8 5.08 3.84 0.126 24. LP ( 1)Cl 4 / 83. BD*( 2)Al 2 -Br 7 2.24 0.85 0.041 25. LP ( 2)Cl 4 / 38. RY*( 4)Al 1 3.45 6.18 0.131 25. LP ( 2)Cl 4 / 41. RY*( 7)Al 1 2.78 1.49 0.058 25. LP ( 2)Cl 4 / 44. RY*( 2)Al 2 1.29 0.66 0.026 25. LP ( 2)Cl 4 / 46. RY*( 4)Al 2 3.55 6.18 0.133 25. LP ( 2)Cl 4 / 49. RY*( 7)Al 2 2.70 1.49 0.057 25. LP ( 2)Cl 4 / 67. RY*( 1)Br 7 1.19 1.26 0.035 25. LP ( 2)Cl 4 / 70. RY*( 4)Br 7 1.85 6.10 0.096 25. LP ( 2)Cl 4 / 71. RY*( 1)Br 8 1.19 1.26 0.035 25. LP ( 2)Cl 4 / 74. RY*( 4)Br 8 1.85 6.10 0.096 25. LP ( 2)Cl 4 / 77. BD*( 1)Al 1 -Br 7 1.10 3.84 0.059 25. LP ( 2)Cl 4 / 78. BD*( 1)Al 1 -Br 8 1.10 3.84 0.059 25. LP ( 2)Cl 4 / 82. BD*( 1)Al 2 -Br 7 3.08 3.84 0.099 25. LP ( 2)Cl 4 / 84. BD*( 1)Al 2 -Br 8 3.08 3.84 0.099 26. LP ( 3)Cl 4 / 37. RY*( 3)Al 1 4.36 3.42 0.110 26. LP ( 3)Cl 4 / 40. RY*( 6)Al 1 1.59 1.01 0.036 26. LP ( 3)Cl 4 / 42. RY*( 8)Al 1 1.13 0.78 0.027 26. LP ( 3)Cl 4 / 45. RY*( 3)Al 2 2.65 3.42 0.085 26. LP ( 3)Cl 4 / 48. RY*( 6)Al 2 2.59 1.01 0.046 26. LP ( 3)Cl 4 / 50. RY*( 8)Al 2 1.06 0.78 0.026 26. LP ( 3)Cl 4 / 67. RY*( 1)Br 7 1.91 1.26 0.044 26. LP ( 3)Cl 4 / 70. RY*( 4)Br 7 2.58 6.10 0.114 26. LP ( 3)Cl 4 / 71. RY*( 1)Br 8 1.91 1.26 0.044 26. LP ( 3)Cl 4 / 74. RY*( 4)Br 8 2.58 6.10 0.114 26. LP ( 3)Cl 4 / 75. BD*( 1)Al 1 -Cl 3 2.14 0.57 0.032 26. LP ( 3)Cl 4 / 76. BD*( 1)Al 1 -Cl 6 0.88 0.57 0.020 26. LP ( 3)Cl 4 / 77. BD*( 1)Al 1 -Br 7 5.08 3.84 0.126 26. LP ( 3)Cl 4 / 78. BD*( 1)Al 1 -Br 8 5.08 3.84 0.126 26. LP ( 3)Cl 4 / 80. BD*( 1)Al 2 -Cl 4 1.06 0.57 0.022 26. LP ( 3)Cl 4 / 81. BD*( 1)Al 2 -Cl 5 9.52 0.57 0.067 26. LP ( 3)Cl 4 / 82. BD*( 1)Al 2 -Br 7 7.29 3.84 0.151 26. LP ( 3)Cl 4 / 83. BD*( 2)Al 2 -Br 7 2.49 0.49 0.033 26. LP ( 3)Cl 4 / 84. BD*( 1)Al 2 -Br 8 7.29 3.84 0.151 27. LP ( 1)Cl 5 / 83. BD*( 2)Al 2 -Br 7 2.24 0.85 0.041 28. LP ( 2)Cl 5 / 38. RY*( 4)Al 1 3.45 6.18 0.131 28. LP ( 2)Cl 5 / 41. RY*( 7)Al 1 2.78 1.49 0.058 28. LP ( 2)Cl 5 / 44. RY*( 2)Al 2 1.29 0.66 0.026 28. LP ( 2)Cl 5 / 46. RY*( 4)Al 2 3.55 6.18 0.133 28. LP ( 2)Cl 5 / 49. RY*( 7)Al 2 2.70 1.49 0.057 28. LP ( 2)Cl 5 / 67. RY*( 1)Br 7 1.19 1.26 0.035 28. LP ( 2)Cl 5 / 70. RY*( 4)Br 7 1.85 6.10 0.096 28. LP ( 2)Cl 5 / 71. RY*( 1)Br 8 1.19 1.26 0.035 28. LP ( 2)Cl 5 / 74. RY*( 4)Br 8 1.85 6.10 0.096 28. LP ( 2)Cl 5 / 77. BD*( 1)Al 1 -Br 7 1.10 3.84 0.059 28. LP ( 2)Cl 5 / 78. BD*( 1)Al 1 -Br 8 1.10 3.84 0.059 28. LP ( 2)Cl 5 / 82. BD*( 1)Al 2 -Br 7 3.08 3.84 0.099 28. LP ( 2)Cl 5 / 84. BD*( 1)Al 2 -Br 8 3.08 3.84 0.099 29. LP ( 3)Cl 5 / 37. RY*( 3)Al 1 4.36 3.42 0.110 29. LP ( 3)Cl 5 / 40. RY*( 6)Al 1 1.59 1.01 0.036 29. LP ( 3)Cl 5 / 42. RY*( 8)Al 1 1.13 0.78 0.027 29. LP ( 3)Cl 5 / 45. RY*( 3)Al 2 2.65 3.42 0.085 29. LP ( 3)Cl 5 / 48. RY*( 6)Al 2 2.59 1.01 0.046 29. LP ( 3)Cl 5 / 50. RY*( 8)Al 2 1.06 0.78 0.026 29. LP ( 3)Cl 5 / 67. RY*( 1)Br 7 1.91 1.26 0.044 29. LP ( 3)Cl 5 / 70. RY*( 4)Br 7 2.58 6.10 0.114 29. LP ( 3)Cl 5 / 71. RY*( 1)Br 8 1.91 1.26 0.044 29. LP ( 3)Cl 5 / 74. RY*( 4)Br 8 2.58 6.10 0.114 29. LP ( 3)Cl 5 / 75. BD*( 1)Al 1 -Cl 3 0.88 0.57 0.020 29. LP ( 3)Cl 5 / 76. BD*( 1)Al 1 -Cl 6 2.14 0.57 0.032 29. LP ( 3)Cl 5 / 77. BD*( 1)Al 1 -Br 7 5.08 3.84 0.126 29. LP ( 3)Cl 5 / 78. BD*( 1)Al 1 -Br 8 5.08 3.84 0.126 29. LP ( 3)Cl 5 / 80. BD*( 1)Al 2 -Cl 4 9.52 0.57 0.067 29. LP ( 3)Cl 5 / 81. BD*( 1)Al 2 -Cl 5 1.06 0.57 0.022 29. LP ( 3)Cl 5 / 82. BD*( 1)Al 2 -Br 7 7.29 3.84 0.151 29. LP ( 3)Cl 5 / 83. BD*( 2)Al 2 -Br 7 2.49 0.49 0.033 29. LP ( 3)Cl 5 / 84. BD*( 1)Al 2 -Br 8 7.29 3.84 0.151 30. LP ( 1)Cl 6 / 79. BD*( 2)Al 1 -Br 8 2.24 0.85 0.041 31. LP ( 2)Cl 6 / 36. RY*( 2)Al 1 1.29 0.66 0.026 31. LP ( 2)Cl 6 / 38. RY*( 4)Al 1 3.55 6.18 0.133 31. LP ( 2)Cl 6 / 41. RY*( 7)Al 1 2.70 1.49 0.057 31. LP ( 2)Cl 6 / 46. RY*( 4)Al 2 3.45 6.18 0.131 31. LP ( 2)Cl 6 / 49. RY*( 7)Al 2 2.78 1.49 0.058 31. LP ( 2)Cl 6 / 67. RY*( 1)Br 7 1.19 1.26 0.035 31. LP ( 2)Cl 6 / 70. RY*( 4)Br 7 1.85 6.10 0.096 31. LP ( 2)Cl 6 / 71. RY*( 1)Br 8 1.19 1.26 0.035 31. LP ( 2)Cl 6 / 74. RY*( 4)Br 8 1.85 6.10 0.096 31. LP ( 2)Cl 6 / 77. BD*( 1)Al 1 -Br 7 3.08 3.84 0.099 31. LP ( 2)Cl 6 / 78. BD*( 1)Al 1 -Br 8 3.08 3.84 0.099 31. LP ( 2)Cl 6 / 82. BD*( 1)Al 2 -Br 7 1.10 3.84 0.059 31. LP ( 2)Cl 6 / 84. BD*( 1)Al 2 -Br 8 1.10 3.84 0.059 32. LP ( 3)Cl 6 / 37. RY*( 3)Al 1 2.65 3.42 0.085 32. LP ( 3)Cl 6 / 40. RY*( 6)Al 1 2.59 1.01 0.046 32. LP ( 3)Cl 6 / 42. RY*( 8)Al 1 1.06 0.78 0.026 32. LP ( 3)Cl 6 / 45. RY*( 3)Al 2 4.36 3.42 0.110 32. LP ( 3)Cl 6 / 48. RY*( 6)Al 2 1.59 1.01 0.036 32. LP ( 3)Cl 6 / 50. RY*( 8)Al 2 1.13 0.78 0.027 32. LP ( 3)Cl 6 / 67. RY*( 1)Br 7 1.91 1.26 0.044 32. LP ( 3)Cl 6 / 70. RY*( 4)Br 7 2.58 6.10 0.114 32. LP ( 3)Cl 6 / 71. RY*( 1)Br 8 1.91 1.26 0.044 32. LP ( 3)Cl 6 / 74. RY*( 4)Br 8 2.58 6.10 0.114 32. LP ( 3)Cl 6 / 75. BD*( 1)Al 1 -Cl 3 9.52 0.57 0.067 32. LP ( 3)Cl 6 / 76. BD*( 1)Al 1 -Cl 6 1.06 0.57 0.022 32. LP ( 3)Cl 6 / 77. BD*( 1)Al 1 -Br 7 7.29 3.84 0.151 32. LP ( 3)Cl 6 / 78. BD*( 1)Al 1 -Br 8 7.29 3.84 0.151 32. LP ( 3)Cl 6 / 79. BD*( 2)Al 1 -Br 8 2.49 0.49 0.033 32. LP ( 3)Cl 6 / 80. BD*( 1)Al 2 -Cl 4 0.88 0.57 0.020 32. LP ( 3)Cl 6 / 81. BD*( 1)Al 2 -Cl 5 2.14 0.57 0.032 32. LP ( 3)Cl 6 / 82. BD*( 1)Al 2 -Br 7 5.08 3.84 0.126 32. LP ( 3)Cl 6 / 84. BD*( 1)Al 2 -Br 8 5.08 3.84 0.126 33. LP ( 1)Br 7 / 35. RY*( 1)Al 1 9.69 1.03 0.091 33. LP ( 1)Br 7 / 37. RY*( 3)Al 1 62.91 3.63 0.440 33. LP ( 1)Br 7 / 38. RY*( 4)Al 1 6.65 6.39 0.191 33. LP ( 1)Br 7 / 40. RY*( 6)Al 1 25.77 1.22 0.165 33. LP ( 1)Br 7 / 41. RY*( 7)Al 1 3.70 1.70 0.074 33. LP ( 1)Br 7 / 42. RY*( 8)Al 1 14.39 0.99 0.111 33. LP ( 1)Br 7 / 43. RY*( 1)Al 2 9.69 1.03 0.091 33. LP ( 1)Br 7 / 45. RY*( 3)Al 2 62.91 3.63 0.440 33. LP ( 1)Br 7 / 46. RY*( 4)Al 2 6.65 6.39 0.191 33. LP ( 1)Br 7 / 48. RY*( 6)Al 2 25.77 1.22 0.165 33. LP ( 1)Br 7 / 49. RY*( 7)Al 2 3.70 1.70 0.074 33. LP ( 1)Br 7 / 50. RY*( 8)Al 2 14.39 0.99 0.111 33. LP ( 1)Br 7 / 67. RY*( 1)Br 7 25.18 1.47 0.178 33. LP ( 1)Br 7 / 70. RY*( 4)Br 7 35.30 6.31 0.438 33. LP ( 1)Br 7 / 71. RY*( 1)Br 8 2.55 1.47 0.057 33. LP ( 1)Br 7 / 74. RY*( 4)Br 8 14.52 6.31 0.281 33. LP ( 1)Br 7 / 75. BD*( 1)Al 1 -Cl 3 29.15 0.79 0.136 33. LP ( 1)Br 7 / 76. BD*( 1)Al 1 -Cl 6 29.15 0.79 0.136 33. LP ( 1)Br 7 / 77. BD*( 1)Al 1 -Br 7 86.78 4.05 0.536 33. LP ( 1)Br 7 / 78. BD*( 1)Al 1 -Br 8 61.27 4.05 0.450 33. LP ( 1)Br 7 / 80. BD*( 1)Al 2 -Cl 4 29.15 0.79 0.136 33. LP ( 1)Br 7 / 81. BD*( 1)Al 2 -Cl 5 29.15 0.79 0.136 33. LP ( 1)Br 7 / 82. BD*( 1)Al 2 -Br 7 86.78 4.05 0.536 33. LP ( 1)Br 7 / 84. BD*( 1)Al 2 -Br 8 61.27 4.05 0.450 34. LP ( 1)Br 8 / 35. RY*( 1)Al 1 9.69 1.03 0.091 34. LP ( 1)Br 8 / 37. RY*( 3)Al 1 62.91 3.63 0.440 34. LP ( 1)Br 8 / 38. RY*( 4)Al 1 6.65 6.39 0.191 34. LP ( 1)Br 8 / 40. RY*( 6)Al 1 25.77 1.22 0.165 34. LP ( 1)Br 8 / 41. RY*( 7)Al 1 3.70 1.70 0.074 34. LP ( 1)Br 8 / 42. RY*( 8)Al 1 14.39 0.99 0.111 34. LP ( 1)Br 8 / 43. RY*( 1)Al 2 9.69 1.03 0.091 34. LP ( 1)Br 8 / 45. RY*( 3)Al 2 62.91 3.63 0.440 34. LP ( 1)Br 8 / 46. RY*( 4)Al 2 6.65 6.39 0.191 34. LP ( 1)Br 8 / 48. RY*( 6)Al 2 25.77 1.22 0.165 34. LP ( 1)Br 8 / 49. RY*( 7)Al 2 3.70 1.70 0.074 34. LP ( 1)Br 8 / 50. RY*( 8)Al 2 14.39 0.99 0.111 34. LP ( 1)Br 8 / 67. RY*( 1)Br 7 2.55 1.47 0.057 34. LP ( 1)Br 8 / 70. RY*( 4)Br 7 14.52 6.31 0.281 34. LP ( 1)Br 8 / 71. RY*( 1)Br 8 25.18 1.47 0.178 34. LP ( 1)Br 8 / 74. RY*( 4)Br 8 35.30 6.31 0.438 34. LP ( 1)Br 8 / 75. BD*( 1)Al 1 -Cl 3 29.15 0.79 0.136 34. LP ( 1)Br 8 / 76. BD*( 1)Al 1 -Cl 6 29.15 0.79 0.136 34. LP ( 1)Br 8 / 77. BD*( 1)Al 1 -Br 7 61.27 4.05 0.450 34. LP ( 1)Br 8 / 78. BD*( 1)Al 1 -Br 8 86.78 4.05 0.536 34. LP ( 1)Br 8 / 80. BD*( 1)Al 2 -Cl 4 29.15 0.79 0.136 34. LP ( 1)Br 8 / 81. BD*( 1)Al 2 -Cl 5 29.15 0.79 0.136 34. LP ( 1)Br 8 / 82. BD*( 1)Al 2 -Br 7 61.27 4.05 0.450 34. LP ( 1)Br 8 / 84. BD*( 1)Al 2 -Br 8 86.78 4.05 0.536 75. BD*( 1)Al 1 -Cl 3 / 35. RY*( 1)Al 1 4.15 0.24 0.086 75. BD*( 1)Al 1 -Cl 3 / 36. RY*( 2)Al 1 2.76 0.08 0.045 75. BD*( 1)Al 1 -Cl 3 / 37. RY*( 3)Al 1 15.05 2.85 0.627 75. BD*( 1)Al 1 -Cl 3 / 39. RY*( 5)Al 1 0.76 0.14 0.035 75. BD*( 1)Al 1 -Cl 3 / 40. RY*( 6)Al 1 7.22 0.43 0.191 75. BD*( 1)Al 1 -Cl 3 / 42. RY*( 8)Al 1 7.58 0.21 0.135 75. BD*( 1)Al 1 -Cl 3 / 43. RY*( 1)Al 2 5.85 0.24 0.102 75. BD*( 1)Al 1 -Cl 3 / 45. RY*( 3)Al 2 6.97 2.85 0.427 75. BD*( 1)Al 1 -Cl 3 / 48. RY*( 6)Al 2 4.32 0.43 0.148 75. BD*( 1)Al 1 -Cl 3 / 50. RY*( 8)Al 2 7.01 0.21 0.130 75. BD*( 1)Al 1 -Cl 3 / 51. RY*( 1)Cl 3 2.43 4.76 0.368 75. BD*( 1)Al 1 -Cl 3 / 53. RY*( 3)Cl 3 1.38 3.95 0.253 75. BD*( 1)Al 1 -Cl 3 / 67. RY*( 1)Br 7 5.06 0.69 0.192 75. BD*( 1)Al 1 -Cl 3 / 70. RY*( 4)Br 7 3.34 5.52 0.464 75. BD*( 1)Al 1 -Cl 3 / 71. RY*( 1)Br 8 5.06 0.69 0.192 75. BD*( 1)Al 1 -Cl 3 / 74. RY*( 4)Br 8 3.34 5.52 0.464 75. BD*( 1)Al 1 -Cl 3 / 77. BD*( 1)Al 1 -Br 7 11.82 3.27 0.502 75. BD*( 1)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Br 8 11.82 3.27 0.502 75. BD*( 1)Al 1 -Cl 3 / 82. BD*( 1)Al 2 -Br 7 12.28 3.27 0.511 75. BD*( 1)Al 1 -Cl 3 / 84. BD*( 1)Al 2 -Br 8 12.28 3.27 0.511 76. BD*( 1)Al 1 -Cl 6 / 35. RY*( 1)Al 1 4.15 0.24 0.086 76. BD*( 1)Al 1 -Cl 6 / 36. RY*( 2)Al 1 2.76 0.08 0.045 76. BD*( 1)Al 1 -Cl 6 / 37. RY*( 3)Al 1 15.05 2.85 0.627 76. BD*( 1)Al 1 -Cl 6 / 39. RY*( 5)Al 1 0.76 0.14 0.035 76. BD*( 1)Al 1 -Cl 6 / 40. RY*( 6)Al 1 7.22 0.43 0.191 76. BD*( 1)Al 1 -Cl 6 / 42. RY*( 8)Al 1 7.58 0.21 0.135 76. BD*( 1)Al 1 -Cl 6 / 43. RY*( 1)Al 2 5.85 0.24 0.102 76. BD*( 1)Al 1 -Cl 6 / 45. RY*( 3)Al 2 6.97 2.85 0.427 76. BD*( 1)Al 1 -Cl 6 / 48. RY*( 6)Al 2 4.32 0.43 0.148 76. BD*( 1)Al 1 -Cl 6 / 50. RY*( 8)Al 2 7.01 0.21 0.130 76. BD*( 1)Al 1 -Cl 6 / 63. RY*( 1)Cl 6 2.43 4.76 0.368 76. BD*( 1)Al 1 -Cl 6 / 65. RY*( 3)Cl 6 1.38 3.95 0.253 76. BD*( 1)Al 1 -Cl 6 / 67. RY*( 1)Br 7 5.06 0.69 0.192 76. BD*( 1)Al 1 -Cl 6 / 70. RY*( 4)Br 7 3.34 5.52 0.464 76. BD*( 1)Al 1 -Cl 6 / 71. RY*( 1)Br 8 5.06 0.69 0.192 76. BD*( 1)Al 1 -Cl 6 / 74. RY*( 4)Br 8 3.34 5.52 0.464 76. BD*( 1)Al 1 -Cl 6 / 77. BD*( 1)Al 1 -Br 7 11.82 3.27 0.502 76. BD*( 1)Al 1 -Cl 6 / 78. BD*( 1)Al 1 -Br 8 11.82 3.27 0.502 76. BD*( 1)Al 1 -Cl 6 / 82. BD*( 1)Al 2 -Br 7 12.28 3.27 0.511 76. BD*( 1)Al 1 -Cl 6 / 84. BD*( 1)Al 2 -Br 8 12.28 3.27 0.511 77. BD*( 1)Al 1 -Br 7 / 38. RY*( 4)Al 1 167.00 2.34 2.248 77. BD*( 1)Al 1 -Br 7 / 46. RY*( 4)Al 2 128.55 2.34 1.972 77. BD*( 1)Al 1 -Br 7 / 55. RY*( 1)Cl 4 0.65 1.49 0.118 77. BD*( 1)Al 1 -Br 7 / 57. RY*( 3)Cl 4 0.98 0.68 0.099 77. BD*( 1)Al 1 -Br 7 / 59. RY*( 1)Cl 5 0.65 1.49 0.118 77. BD*( 1)Al 1 -Br 7 / 61. RY*( 3)Cl 5 0.98 0.68 0.099 77. BD*( 1)Al 1 -Br 7 / 70. RY*( 4)Br 7 386.13 2.25 3.544 77. BD*( 1)Al 1 -Br 7 / 74. RY*( 4)Br 8 19.59 2.25 0.798 78. BD*( 1)Al 1 -Br 8 / 38. RY*( 4)Al 1 167.00 2.34 2.248 78. BD*( 1)Al 1 -Br 8 / 46. RY*( 4)Al 2 128.55 2.34 1.972 78. BD*( 1)Al 1 -Br 8 / 55. RY*( 1)Cl 4 0.65 1.49 0.118 78. BD*( 1)Al 1 -Br 8 / 57. RY*( 3)Cl 4 0.98 0.68 0.099 78. BD*( 1)Al 1 -Br 8 / 59. RY*( 1)Cl 5 0.65 1.49 0.118 78. BD*( 1)Al 1 -Br 8 / 61. RY*( 3)Cl 5 0.98 0.68 0.099 78. BD*( 1)Al 1 -Br 8 / 70. RY*( 4)Br 7 19.59 2.25 0.798 78. BD*( 1)Al 1 -Br 8 / 74. RY*( 4)Br 8 386.13 2.25 3.544 79. BD*( 2)Al 1 -Br 8 / 36. RY*( 2)Al 1 2.34 0.16 0.049 79. BD*( 2)Al 1 -Br 8 / 39. RY*( 5)Al 1 0.57 0.22 0.031 79. BD*( 2)Al 1 -Br 8 / 44. RY*( 2)Al 2 1.23 0.16 0.035 79. BD*( 2)Al 1 -Br 8 / 68. RY*( 2)Br 7 3.86 0.23 0.080 79. BD*( 2)Al 1 -Br 8 / 72. RY*( 2)Br 8 15.11 0.23 0.158 79. BD*( 2)Al 1 -Br 8 / 75. BD*( 1)Al 1 -Cl 3 23.08 0.08 0.091 79. BD*( 2)Al 1 -Br 8 / 76. BD*( 1)Al 1 -Cl 6 23.08 0.08 0.091 79. BD*( 2)Al 1 -Br 8 / 80. BD*( 1)Al 2 -Cl 4 14.56 0.08 0.073 79. BD*( 2)Al 1 -Br 8 / 81. BD*( 1)Al 2 -Cl 5 14.56 0.08 0.073 80. BD*( 1)Al 2 -Cl 4 / 35. RY*( 1)Al 1 5.85 0.24 0.102 80. BD*( 1)Al 2 -Cl 4 / 37. RY*( 3)Al 1 6.97 2.85 0.427 80. BD*( 1)Al 2 -Cl 4 / 40. RY*( 6)Al 1 4.32 0.43 0.148 80. BD*( 1)Al 2 -Cl 4 / 42. RY*( 8)Al 1 7.01 0.21 0.130 80. BD*( 1)Al 2 -Cl 4 / 43. RY*( 1)Al 2 4.15 0.24 0.086 80. BD*( 1)Al 2 -Cl 4 / 44. RY*( 2)Al 2 2.76 0.08 0.045 80. BD*( 1)Al 2 -Cl 4 / 45. RY*( 3)Al 2 15.05 2.85 0.627 80. BD*( 1)Al 2 -Cl 4 / 47. RY*( 5)Al 2 0.76 0.14 0.035 80. BD*( 1)Al 2 -Cl 4 / 48. RY*( 6)Al 2 7.22 0.43 0.191 80. BD*( 1)Al 2 -Cl 4 / 50. RY*( 8)Al 2 7.58 0.21 0.135 80. BD*( 1)Al 2 -Cl 4 / 55. RY*( 1)Cl 4 2.43 4.76 0.368 80. BD*( 1)Al 2 -Cl 4 / 57. RY*( 3)Cl 4 1.38 3.95 0.253 80. BD*( 1)Al 2 -Cl 4 / 67. RY*( 1)Br 7 5.06 0.69 0.192 80. BD*( 1)Al 2 -Cl 4 / 70. RY*( 4)Br 7 3.34 5.52 0.464 80. BD*( 1)Al 2 -Cl 4 / 71. RY*( 1)Br 8 5.06 0.69 0.192 80. BD*( 1)Al 2 -Cl 4 / 74. RY*( 4)Br 8 3.34 5.52 0.464 80. BD*( 1)Al 2 -Cl 4 / 77. BD*( 1)Al 1 -Br 7 12.28 3.27 0.511 80. BD*( 1)Al 2 -Cl 4 / 78. BD*( 1)Al 1 -Br 8 12.28 3.27 0.511 80. BD*( 1)Al 2 -Cl 4 / 82. BD*( 1)Al 2 -Br 7 11.82 3.27 0.502 80. BD*( 1)Al 2 -Cl 4 / 84. BD*( 1)Al 2 -Br 8 11.82 3.27 0.502 81. BD*( 1)Al 2 -Cl 5 / 35. RY*( 1)Al 1 5.85 0.24 0.102 81. BD*( 1)Al 2 -Cl 5 / 37. RY*( 3)Al 1 6.97 2.85 0.427 81. BD*( 1)Al 2 -Cl 5 / 40. RY*( 6)Al 1 4.32 0.43 0.148 81. BD*( 1)Al 2 -Cl 5 / 42. RY*( 8)Al 1 7.01 0.21 0.130 81. BD*( 1)Al 2 -Cl 5 / 43. RY*( 1)Al 2 4.15 0.24 0.086 81. BD*( 1)Al 2 -Cl 5 / 44. RY*( 2)Al 2 2.76 0.08 0.045 81. BD*( 1)Al 2 -Cl 5 / 45. RY*( 3)Al 2 15.05 2.85 0.627 81. BD*( 1)Al 2 -Cl 5 / 47. RY*( 5)Al 2 0.76 0.14 0.035 81. BD*( 1)Al 2 -Cl 5 / 48. RY*( 6)Al 2 7.22 0.43 0.191 81. BD*( 1)Al 2 -Cl 5 / 50. RY*( 8)Al 2 7.58 0.21 0.135 81. BD*( 1)Al 2 -Cl 5 / 59. RY*( 1)Cl 5 2.43 4.76 0.368 81. BD*( 1)Al 2 -Cl 5 / 61. RY*( 3)Cl 5 1.38 3.95 0.253 81. BD*( 1)Al 2 -Cl 5 / 67. RY*( 1)Br 7 5.06 0.69 0.192 81. BD*( 1)Al 2 -Cl 5 / 70. RY*( 4)Br 7 3.34 5.52 0.464 81. BD*( 1)Al 2 -Cl 5 / 71. RY*( 1)Br 8 5.06 0.69 0.192 81. BD*( 1)Al 2 -Cl 5 / 74. RY*( 4)Br 8 3.34 5.52 0.464 81. BD*( 1)Al 2 -Cl 5 / 77. BD*( 1)Al 1 -Br 7 12.28 3.27 0.511 81. BD*( 1)Al 2 -Cl 5 / 78. BD*( 1)Al 1 -Br 8 12.28 3.27 0.511 81. BD*( 1)Al 2 -Cl 5 / 82. BD*( 1)Al 2 -Br 7 11.82 3.27 0.502 81. BD*( 1)Al 2 -Cl 5 / 84. BD*( 1)Al 2 -Br 8 11.82 3.27 0.502 82. BD*( 1)Al 2 -Br 7 / 38. RY*( 4)Al 1 128.55 2.34 1.972 82. BD*( 1)Al 2 -Br 7 / 46. RY*( 4)Al 2 167.00 2.34 2.248 82. BD*( 1)Al 2 -Br 7 / 51. RY*( 1)Cl 3 0.65 1.49 0.118 82. BD*( 1)Al 2 -Br 7 / 53. RY*( 3)Cl 3 0.98 0.68 0.099 82. BD*( 1)Al 2 -Br 7 / 63. RY*( 1)Cl 6 0.65 1.49 0.118 82. BD*( 1)Al 2 -Br 7 / 65. RY*( 3)Cl 6 0.98 0.68 0.099 82. BD*( 1)Al 2 -Br 7 / 70. RY*( 4)Br 7 386.13 2.25 3.544 82. BD*( 1)Al 2 -Br 7 / 74. RY*( 4)Br 8 19.59 2.25 0.798 83. BD*( 2)Al 2 -Br 7 / 36. RY*( 2)Al 1 1.23 0.16 0.035 83. BD*( 2)Al 2 -Br 7 / 44. RY*( 2)Al 2 2.34 0.16 0.049 83. BD*( 2)Al 2 -Br 7 / 47. RY*( 5)Al 2 0.57 0.22 0.031 83. BD*( 2)Al 2 -Br 7 / 68. RY*( 2)Br 7 15.11 0.23 0.158 83. BD*( 2)Al 2 -Br 7 / 72. RY*( 2)Br 8 3.86 0.23 0.080 83. BD*( 2)Al 2 -Br 7 / 75. BD*( 1)Al 1 -Cl 3 14.56 0.08 0.073 83. BD*( 2)Al 2 -Br 7 / 76. BD*( 1)Al 1 -Cl 6 14.56 0.08 0.073 83. BD*( 2)Al 2 -Br 7 / 80. BD*( 1)Al 2 -Cl 4 23.08 0.08 0.091 83. BD*( 2)Al 2 -Br 7 / 81. BD*( 1)Al 2 -Cl 5 23.08 0.08 0.091 84. BD*( 1)Al 2 -Br 8 / 38. RY*( 4)Al 1 128.55 2.34 1.972 84. BD*( 1)Al 2 -Br 8 / 46. RY*( 4)Al 2 167.00 2.34 2.248 84. BD*( 1)Al 2 -Br 8 / 51. RY*( 1)Cl 3 0.65 1.49 0.118 84. BD*( 1)Al 2 -Br 8 / 53. RY*( 3)Cl 3 0.98 0.68 0.099 84. BD*( 1)Al 2 -Br 8 / 63. RY*( 1)Cl 6 0.65 1.49 0.118 84. BD*( 1)Al 2 -Br 8 / 65. RY*( 3)Cl 6 0.98 0.68 0.099 84. BD*( 1)Al 2 -Br 8 / 70. RY*( 4)Br 7 19.59 2.25 0.798 84. BD*( 1)Al 2 -Br 8 / 74. RY*( 4)Br 8 386.13 2.25 3.544 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.91611 -0.48203 37(g),77(g),78(g),82(v) 84(v),79(g),45(r),70(v) 74(v),48(r),67(v),71(v) 40(g),80(r),50(r),75(g) 42(g),81(r),83(v),43(r) 35(g) 2. BD ( 1)Al 1 -Cl 6 1.91611 -0.48203 37(g),77(g),78(g),82(v) 84(v),79(g),45(r),70(v) 74(v),48(r),67(v),71(v) 40(g),81(r),50(r),76(g) 42(g),80(r),83(v),43(r) 35(g) 3. BD ( 1)Al 1 -Br 7 1.93727 -0.96444 82(g),77(g),70(g),80(v) 81(v),84(v),45(v),38(g) 46(v),48(v),67(g),49(v) 37(g),41(g),40(g),42(g) 35(g),50(v),43(v),78(g) 74(v) 4. BD ( 1)Al 1 -Br 8 1.93727 -0.96444 84(g),78(g),74(g),80(v) 81(v),82(v),45(v),38(g) 46(v),48(v),71(g),49(v) 37(g),41(g),40(g),42(g) 35(g),50(v),43(v),77(g) 70(v) 5. BD ( 2)Al 1 -Br 8 1.77479 -0.55374 83(v),75(g),76(g),44(v) 80(v),81(v),68(v),79(g) 72(g) 6. BD ( 1)Al 2 -Cl 4 1.91611 -0.48203 45(g),82(g),84(g),77(v) 78(v),83(g),37(r),70(v) 74(v),40(r),67(v),71(v) 48(g),75(r),42(r),80(g) 50(g),76(r),79(v),35(r) 43(g) 7. BD ( 1)Al 2 -Cl 5 1.91611 -0.48203 45(g),82(g),84(g),77(v) 78(v),83(g),37(r),70(v) 74(v),40(r),67(v),71(v) 48(g),76(r),42(r),81(g) 50(g),75(r),79(v),35(r) 43(g) 8. BD ( 1)Al 2 -Br 7 1.93727 -0.96444 77(g),82(g),70(g),75(v) 76(v),78(v),37(v),46(g) 38(v),40(v),67(g),41(v) 45(g),49(g),48(g),50(g) 43(g),42(v),35(v),84(g) 74(v) 9. BD ( 2)Al 2 -Br 7 1.77479 -0.55374 79(v),80(g),81(g),36(v) 75(v),76(v),72(v),83(g) 68(g) 10. BD ( 1)Al 2 -Br 8 1.93727 -0.96444 78(g),84(g),74(g),75(v) 76(v),77(v),37(v),46(g) 38(v),40(v),71(g),41(v) 45(g),49(g),48(g),50(g) 43(g),42(v),35(v),82(g) 70(v) 11. CR ( 1)Al 1 1.99999 -55.57995 82(v),84(v),75(g),76(g) 12. CR ( 2)Al 1 1.98462 -4.84299 75(g),76(g),45(r),77(g) 78(g),82(v),84(v),80(r) 81(r) 13. CR ( 3)Al 1 1.99312 -3.05329 77(g),78(g),45(r),75(g) 76(g),37(g),35(g),70(v) 74(v),82(v),84(v),67(v) 71(v),48(r) 14. CR ( 4)Al 1 1.99771 -3.02914 79(g),75(g),76(g) 15. CR ( 5)Al 1 1.99578 -3.04279 77(g),78(g),46(r),38(g) 67(v),71(v) 16. CR ( 1)Al 2 1.99999 -55.57995 77(v),78(v),80(g),81(g) 17. CR ( 2)Al 2 1.98462 -4.84299 80(g),81(g),37(r),82(g) 84(g),77(v),78(v),75(r) 76(r) 18. CR ( 3)Al 2 1.99312 -3.05329 82(g),84(g),37(r),80(g) 81(g),45(g),43(g),70(v) 74(v),77(v),78(v),67(v) 71(v),40(r) 19. CR ( 4)Al 2 1.99771 -3.02914 83(g),80(g),81(g) 20. CR ( 5)Al 2 1.99578 -3.04279 82(g),84(g),38(r),46(g) 67(v),71(v) 21. LP ( 1)Cl 3 1.99458 -0.68091 79(v) 22. LP ( 2)Cl 3 1.96163 -0.33004 38(v),46(r),77(v),78(v) 49(r),41(v),70(r),74(r) 36(v),67(r),71(r),82(r) 84(r) 23. LP ( 3)Cl 3 1.93534 -0.32781 76(v),77(v),78(v),82(r) 84(r),45(r),79(v),37(v) 40(v),70(r),74(r),80(r) 67(r),71(r),48(r),50(r) 75(g),42(v),81(r) 24. LP ( 1)Cl 4 1.99458 -0.68091 83(v) 25. LP ( 2)Cl 4 1.96163 -0.33004 46(v),38(r),82(v),84(v) 41(r),49(v),70(r),74(r) 44(v),67(r),71(r),77(r) 78(r) 26. LP ( 3)Cl 4 1.93534 -0.32781 81(v),82(v),84(v),77(r) 78(r),37(r),83(v),45(v) 48(v),70(r),74(r),75(r) 67(r),71(r),40(r),42(r) 80(g),50(v),76(r) 27. LP ( 1)Cl 5 1.99458 -0.68091 83(v) 28. LP ( 2)Cl 5 1.96163 -0.33004 46(v),38(r),82(v),84(v) 41(r),49(v),70(r),74(r) 44(v),67(r),71(r),77(r) 78(r) 29. LP ( 3)Cl 5 1.93534 -0.32781 80(v),82(v),84(v),77(r) 78(r),37(r),83(v),45(v) 48(v),70(r),74(r),76(r) 67(r),71(r),40(r),42(r) 81(g),50(v),75(r) 30. LP ( 1)Cl 6 1.99458 -0.68091 79(v) 31. LP ( 2)Cl 6 1.96163 -0.33004 38(v),46(r),77(v),78(v) 49(r),41(v),70(r),74(r) 36(v),67(r),71(r),82(r) 84(r) 32. LP ( 3)Cl 6 1.93534 -0.32781 75(v),77(v),78(v),82(r) 84(r),45(r),79(v),37(v) 40(v),70(r),74(r),81(r) 67(r),71(r),48(r),50(r) 76(g),42(v),80(r) 33. LP ( 1)Br 7 1.84594 -0.54237 77(g),82(g),37(v),45(v) 78(v),84(v),70(g),75(v) 76(v),80(v),81(v),40(v) 48(v),67(g),74(r),42(v) 50(v),35(v),43(v),38(v) 46(v),41(v),49(v),71(r) 34. LP ( 1)Br 8 1.84594 -0.54237 78(g),84(g),37(v),45(v) 77(v),82(v),74(g),75(v) 76(v),80(v),81(v),40(v) 48(v),71(g),70(r),42(v) 50(v),35(v),43(v),38(v) 46(v),41(v),49(v),67(r) 35. RY*( 1)Al 1 0.07976 0.48562 36. RY*( 2)Al 1 0.04840 0.32964 37. RY*( 3)Al 1 0.03820 3.09038 38. RY*( 4)Al 1 0.01398 5.84954 39. RY*( 5)Al 1 0.00225 0.38498 40. RY*( 6)Al 1 0.00167 0.67802 41. RY*( 7)Al 1 0.00070 1.15966 42. RY*( 8)Al 1 0.00055 0.45072 43. RY*( 1)Al 2 0.07976 0.48562 44. RY*( 2)Al 2 0.04840 0.32964 45. RY*( 3)Al 2 0.03820 3.09038 46. RY*( 4)Al 2 0.01398 5.84954 47. RY*( 5)Al 2 0.00225 0.38498 48. RY*( 6)Al 2 0.00167 0.67802 49. RY*( 7)Al 2 0.00070 1.15966 50. RY*( 8)Al 2 0.00055 0.45072 51. RY*( 1)Cl 3 0.00064 5.00100 52. RY*( 2)Cl 3 0.00009 0.76012 53. RY*( 3)Cl 3 0.00007 4.19299 54. RY*( 4)Cl 3 0.00004 1.16515 55. RY*( 1)Cl 4 0.00064 5.00100 56. RY*( 2)Cl 4 0.00009 0.76012 57. RY*( 3)Cl 4 0.00007 4.19299 58. RY*( 4)Cl 4 0.00004 1.16515 59. RY*( 1)Cl 5 0.00064 5.00100 60. RY*( 2)Cl 5 0.00009 0.76012 61. RY*( 3)Cl 5 0.00007 4.19299 62. RY*( 4)Cl 5 0.00004 1.16515 63. RY*( 1)Cl 6 0.00064 5.00100 64. RY*( 2)Cl 6 0.00009 0.76012 65. RY*( 3)Cl 6 0.00007 4.19299 66. RY*( 4)Cl 6 0.00004 1.16515 67. RY*( 1)Br 7 0.01484 0.93178 68. RY*( 2)Br 7 0.01271 0.39786 69. RY*( 3)Br 7 0.00236 0.34182 70. RY*( 4)Br 7 0.00129 5.76736 71. RY*( 1)Br 8 0.01484 0.93178 72. RY*( 2)Br 8 0.01271 0.39786 73. RY*( 3)Br 8 0.00236 0.34182 74. RY*( 4)Br 8 0.00129 5.76736 75. BD*( 1)Al 1 -Cl 3 0.13535 0.24470 76(g),81(r),80(r),37(g) 79(g),42(g),40(g),50(r) 82(v),84(v),77(g),78(g) 83(v),45(r),67(v),71(v) 48(r),43(r),70(v),74(v) 35(g),51(g),36(g),53(g) 39(g) 76. BD*( 1)Al 1 -Cl 6 0.13535 0.24470 75(g),81(r),80(r),37(g) 79(g),42(g),40(g),50(r) 82(v),84(v),77(g),78(g) 83(v),45(r),67(v),71(v) 48(r),43(r),70(v),74(v) 35(g),63(g),36(g),65(g) 39(g) 77. BD*( 1)Al 1 -Br 7 0.10915 3.51239 78(g),82(g),84(v),37(g) 45(v),70(g),38(g),46(v) 67(g),41(g),49(v),74(v) 40(g),48(v),50(v),42(g) 80(v),81(v),75(g),76(g) 71(v),35(g),57(r),61(r) 55(r),59(r) 78. BD*( 1)Al 1 -Br 8 0.10915 3.51239 77(g),84(g),82(v),37(g) 45(v),74(g),38(g),46(v) 71(g),41(g),49(v),70(v) 40(g),48(v),50(v),42(g) 80(v),81(v),75(g),76(g) 67(v),35(g),57(r),61(r) 55(r),59(r) 79. BD*( 2)Al 1 -Br 8 0.21078 0.16593 83(v),72(g),75(g),76(g) 80(v),81(v),68(v),36(g) 44(v),39(g) 80. BD*( 1)Al 2 -Cl 4 0.13535 0.24470 75(r),76(r),81(g),45(g) 83(g),50(g),48(g),42(r) 77(v),78(v),82(g),84(g) 79(v),37(r),67(v),71(v) 40(r),35(r),70(v),74(v) 43(g),55(g),44(g),57(g) 47(g) 81. BD*( 1)Al 2 -Cl 5 0.13535 0.24470 76(r),75(r),80(g),45(g) 83(g),50(g),48(g),42(r) 77(v),78(v),82(g),84(g) 79(v),37(r),67(v),71(v) 40(r),35(r),70(v),74(v) 43(g),59(g),44(g),61(g) 47(g) 82. BD*( 1)Al 2 -Br 7 0.10915 3.51239 84(g),77(g),78(v),45(g) 37(v),70(g),46(g),38(v) 67(g),49(g),41(v),74(v) 48(g),40(v),42(v),50(g) 75(v),76(v),80(g),81(g) 71(v),43(g),53(r),65(r) 51(r),63(r) 83. BD*( 2)Al 2 -Br 7 0.21078 0.16593 79(v),68(g),80(g),81(g) 75(v),76(v),72(v),44(g) 36(v),47(g) 84. BD*( 1)Al 2 -Br 8 0.10915 3.51239 82(g),78(g),77(v),45(g) 37(v),74(g),46(g),38(v) 71(g),49(g),41(v),70(v) 48(g),40(v),42(v),50(g) 75(v),76(v),80(g),81(g) 67(v),43(g),53(r),65(r) 51(r),63(r) ------------------------------- Total Lewis 162.16358 ( 98.8802%) Valence non-Lewis 1.39958 ( 0.8534%) Rydberg non-Lewis 0.43684 ( 0.2664%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2308. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -3.134739437 0.000000000 0.000000000 2 13 3.134739437 0.000000000 0.000000000 3 17 -0.004295309 -0.016629573 0.000000000 4 17 0.004295309 0.016629573 0.000000000 5 17 0.004295309 -0.016629573 0.000000000 6 17 -0.004295309 0.016629573 0.000000000 7 35 0.000000000 0.000000000 3.739256322 8 35 0.000000000 0.000000000 -3.739256322 ------------------------------------------------------------------- Cartesian Forces: Max 3.739256322 RMS 1.408581413 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 2.440754807 RMS 0.838027908 Search for a local minimum. Step number 1 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Second derivative matrix not updated -- first step. ITU= 0 Eigenvalues --- 0.14583 0.17088 0.17088 0.17088 0.17088 Eigenvalues --- 0.18325 0.20701 0.20701 0.20701 0.20701 Eigenvalues --- 0.21104 0.21115 0.21542 0.25000 4.07669 Eigenvalues --- 4.75952 5.95860 5.95860 RFO step: Lambda=-2.75196454D+00 EMin= 1.45826988D-01 Linear search not attempted -- first point. Maximum step size ( 0.300) exceeded in Quadratic search. -- Step size scaled by 0.531 Iteration 1 RMS(Cart)= 0.04787540 RMS(Int)= 0.00036670 Iteration 2 RMS(Cart)= 0.00047493 RMS(Int)= 0.00001070 Iteration 3 RMS(Cart)= 0.00000009 RMS(Int)= 0.00001070 ClnCor: largest displacement from symmetrization is 2.66D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23299 -0.01244 0.00000 -0.00226 -0.00226 4.23073 R2 4.23299 -0.01244 0.00000 -0.00226 -0.00226 4.23073 R3 2.48648 2.44075 0.00000 0.14885 0.14885 2.63533 R4 2.48648 2.44075 0.00000 0.14885 0.14885 2.63533 R5 4.23299 -0.01244 0.00000 -0.00226 -0.00226 4.23073 R6 4.23299 -0.01244 0.00000 -0.00226 -0.00226 4.23073 R7 2.48648 2.44075 0.00000 0.14885 0.14885 2.63533 R8 2.48648 2.44075 0.00000 0.14885 0.14885 2.63533 A1 2.12579 -0.02280 0.00000 -0.00416 -0.00418 2.12161 A2 1.90357 -0.01214 0.00000 -0.00212 -0.00214 1.90143 A3 1.90357 -0.01214 0.00000 -0.00212 -0.00214 1.90143 A4 1.90357 -0.01214 0.00000 -0.00212 -0.00214 1.90143 A5 1.90357 -0.01214 0.00000 -0.00212 -0.00214 1.90143 A6 1.66866 0.10085 0.00000 0.01789 0.01788 1.68655 A7 2.12579 -0.02280 0.00000 -0.00416 -0.00418 2.12161 A8 1.90357 -0.01214 0.00000 -0.00212 -0.00214 1.90143 A9 1.90357 -0.01214 0.00000 -0.00212 -0.00214 1.90143 A10 1.90357 -0.01214 0.00000 -0.00212 -0.00214 1.90143 A11 1.90357 -0.01214 0.00000 -0.00212 -0.00214 1.90143 A12 1.66866 0.10085 0.00000 0.01789 0.01788 1.68655 A13 1.47293 -0.10085 0.00000 -0.01789 -0.01788 1.45505 A14 1.47293 -0.10085 0.00000 -0.01789 -0.01788 1.45505 D1 -1.96191 -0.02557 0.00000 -0.00458 -0.00458 -1.96650 D2 1.96191 0.02557 0.00000 0.00458 0.00458 1.96650 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.96191 0.02557 0.00000 0.00458 0.00458 1.96650 D5 -1.96191 -0.02557 0.00000 -0.00458 -0.00458 -1.96650 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.96191 -0.02557 0.00000 -0.00458 -0.00458 -1.96650 D8 1.96191 0.02557 0.00000 0.00458 0.00458 1.96650 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.96191 0.02557 0.00000 0.00458 0.00458 1.96650 D11 -1.96191 -0.02557 0.00000 -0.00458 -0.00458 -1.96650 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 2.440755 0.000450 NO RMS Force 0.838028 0.000300 NO Maximum Displacement 0.126025 0.001800 NO RMS Displacement 0.047669 0.001200 NO Predicted change in Energy=-1.197673D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.927410 0.000000 0.000000 2 13 0 0.927410 0.000000 0.000000 3 17 0 -2.020330 1.953911 0.000000 4 17 0 2.020330 -1.953911 0.000000 5 17 0 2.020330 1.953911 0.000000 6 17 0 -2.020330 -1.953911 0.000000 7 35 0 0.000000 0.000000 1.041487 8 35 0 0.000000 0.000000 -1.041487 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 1.854820 0.000000 3 Cl 2.238803 3.536515 0.000000 4 Cl 3.536515 2.238803 5.621210 0.000000 5 Cl 3.536515 2.238803 4.040659 3.907821 0.000000 6 Cl 2.238803 3.536515 3.907821 4.040659 5.621210 7 Br 1.394556 1.394556 2.997365 2.997365 2.997365 8 Br 1.394556 1.394556 2.997365 2.997365 2.997365 6 7 8 6 Cl 0.000000 7 Br 2.997365 0.000000 8 Br 2.997365 2.082975 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -0.927410 0.000000 0.000000 2 13 0 0.927410 0.000000 0.000000 3 17 0 -2.020330 1.953911 0.000000 4 17 0 2.020330 -1.953911 0.000000 5 17 0 2.020330 1.953911 0.000000 6 17 0 -2.020330 -1.953911 0.000000 7 35 0 0.000000 0.000000 1.041487 8 35 0 0.000000 0.000000 -1.041487 --------------------------------------------------------------------- Rotational constants (GHZ): 0.7166295 0.6408951 0.4389414 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 443.8278149967 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2306. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 8.83D-04 NBF= 19 10 8 5 3 10 12 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 8 5 3 10 12 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_br_bridge_of_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (AG) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B2U) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (B2G) (B3G) (AG) (B1G) (B1U) (B3U) (B2U) (AG) (B1U) (AU) (B3U) (B2U) (B2G) (B1G) (B3G) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7337147. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -567.865591632 A.U. after 13 cycles NFock= 13 Conv=0.17D-08 -V/T= 2.0825 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2306. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -2.348409912 0.000000000 0.000000000 2 13 2.348409912 0.000000000 0.000000000 3 17 -0.003130097 -0.017093801 0.000000000 4 17 0.003130097 0.017093801 0.000000000 5 17 0.003130097 -0.017093801 0.000000000 6 17 -0.003130097 0.017093801 0.000000000 7 35 0.000000000 0.000000000 2.803617998 8 35 0.000000000 0.000000000 -2.803617998 ------------------------------------------------------------------- Cartesian Forces: Max 2.803617998 RMS 1.055774084 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.829857998 RMS 0.628104861 Search for a local minimum. Step number 2 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 1 2 DE= -1.27D+00 DEPred=-1.20D+00 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 3.00D-01 DXNew= 5.0454D-01 9.0083D-01 Trust test= 1.06D+00 RLast= 3.00D-01 DXMaxT set to 5.05D-01 ITU= 1 0 Use linear search instead of GDIIS. Linear search step of 0.600 exceeds DXMaxT= 0.505 but not scaled. Quartic linear search produced a step of 2.00000. Iteration 1 RMS(Cart)= 0.06289179 RMS(Int)= 0.03339012 Iteration 2 RMS(Cart)= 0.03153822 RMS(Int)= 0.00007117 Iteration 3 RMS(Cart)= 0.00004337 RMS(Int)= 0.00006448 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00006448 ClnCor: largest displacement from symmetrization is 2.92D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.23073 -0.01339 -0.00452 0.00000 -0.00452 4.22620 R2 4.23073 -0.01339 -0.00452 0.00000 -0.00452 4.22620 R3 2.63533 1.82986 0.29770 0.00000 0.29770 2.93303 R4 2.63533 1.82986 0.29770 0.00000 0.29770 2.93303 R5 4.23073 -0.01339 -0.00452 0.00000 -0.00452 4.22620 R6 4.23073 -0.01339 -0.00452 0.00000 -0.00452 4.22620 R7 2.63533 1.82986 0.29770 0.00000 0.29770 2.93303 R8 2.63533 1.82986 0.29770 0.00000 0.29770 2.93303 A1 2.12161 -0.02177 -0.00836 0.00000 -0.00849 2.11311 A2 1.90143 -0.00523 -0.00427 0.00000 -0.00439 1.89705 A3 1.90143 -0.00523 -0.00427 0.00000 -0.00439 1.89705 A4 1.90143 -0.00523 -0.00427 0.00000 -0.00439 1.89705 A5 1.90143 -0.00523 -0.00427 0.00000 -0.00439 1.89705 A6 1.68655 0.06180 0.03576 0.00000 0.03572 1.72227 A7 2.12161 -0.02177 -0.00836 0.00000 -0.00849 2.11311 A8 1.90143 -0.00523 -0.00427 0.00000 -0.00439 1.89705 A9 1.90143 -0.00523 -0.00427 0.00000 -0.00439 1.89705 A10 1.90143 -0.00523 -0.00427 0.00000 -0.00439 1.89705 A11 1.90143 -0.00523 -0.00427 0.00000 -0.00439 1.89705 A12 1.68655 0.06180 0.03576 0.00000 0.03572 1.72227 A13 1.45505 -0.06180 -0.03576 0.00000 -0.03572 1.41933 A14 1.45505 -0.06180 -0.03576 0.00000 -0.03572 1.41933 D1 -1.96650 -0.01887 -0.00917 0.00000 -0.00917 -1.97567 D2 1.96650 0.01887 0.00917 0.00000 0.00917 1.97567 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.96650 0.01887 0.00917 0.00000 0.00917 1.97567 D5 -1.96650 -0.01887 -0.00917 0.00000 -0.00917 -1.97567 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.96650 -0.01887 -0.00917 0.00000 -0.00917 -1.97567 D8 1.96650 0.01887 0.00917 0.00000 0.00917 1.97567 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.96650 0.01887 0.00917 0.00000 0.00917 1.97567 D11 -1.96650 -0.01887 -0.00917 0.00000 -0.00917 -1.97567 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 1.829858 0.000450 NO RMS Force 0.628105 0.000300 NO Maximum Displacement 0.256816 0.001800 NO RMS Displacement 0.094113 0.001200 NO Predicted change in Energy=-1.456253D+00 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.011311 0.000000 0.000000 2 13 0 1.011311 0.000000 0.000000 3 17 0 -2.111340 1.947169 0.000000 4 17 0 2.111340 -1.947169 0.000000 5 17 0 2.111340 1.947169 0.000000 6 17 0 -2.111340 -1.947169 0.000000 7 35 0 0.000000 0.000000 1.177389 8 35 0 0.000000 0.000000 -1.177389 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.022621 0.000000 3 Cl 2.236410 3.680002 0.000000 4 Cl 3.680002 2.236410 5.744292 0.000000 5 Cl 3.680002 2.236410 4.222680 3.894338 0.000000 6 Cl 2.236410 3.680002 3.894338 4.222680 5.744292 7 Br 1.552093 1.552093 3.104105 3.104105 3.104105 8 Br 1.552093 1.552093 3.104105 3.104105 3.104105 6 7 8 6 Cl 0.000000 7 Br 3.104105 0.000000 8 Br 3.104105 2.354778 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.011311 0.000000 0.000000 2 13 0 1.011311 0.000000 0.000000 3 17 0 -2.111340 1.947169 0.000000 4 17 0 2.111340 -1.947169 0.000000 5 17 0 2.111340 1.947169 0.000000 6 17 0 -2.111340 -1.947169 0.000000 7 35 0 0.000000 0.000000 1.177389 8 35 0 0.000000 0.000000 -1.177389 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6746184 0.5630830 0.4179954 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 419.2549760507 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2304. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.21D-03 NBF= 19 10 8 5 3 10 12 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 8 5 3 10 12 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_br_bridge_of_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3U) (AG) (AG) (B3U) (AG) (B1U) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (B2U) (AG) (B1G) (B2U) (AG) (B3U) (B2G) (B3G) (AG) (B1U) (B1G) (B3U) (B2U) (AG) (B1U) (AU) (B3U) (B2U) (B2G) (B1G) (B3G) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7337147. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -569.525835393 A.U. after 12 cycles NFock= 12 Conv=0.34D-08 -V/T= 2.0930 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2304. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -1.320465287 0.000000000 0.000000000 2 13 1.320465287 0.000000000 0.000000000 3 17 -0.000308978 -0.018220874 0.000000000 4 17 0.000308978 0.018220874 0.000000000 5 17 0.000308978 -0.018220874 0.000000000 6 17 -0.000308978 0.018220874 0.000000000 7 35 0.000000000 0.000000000 1.564271428 8 35 0.000000000 0.000000000 -1.564271428 ------------------------------------------------------------------- Cartesian Forces: Max 1.564271428 RMS 0.590990543 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 1.023708179 RMS 0.351254283 Search for a local minimum. Step number 3 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 2 3 ITU= 0 1 0 Use linear search instead of GDIIS. Linear search step of 1.200 exceeds DXMaxT= 0.505 scaled by 0.841 Quartic linear search produced a step of 1.68180. Iteration 1 RMS(Cart)= 0.06115375 RMS(Int)= 0.10272545 Iteration 2 RMS(Cart)= 0.06402426 RMS(Int)= 0.03411576 Iteration 3 RMS(Cart)= 0.03221169 RMS(Int)= 0.00019581 Iteration 4 RMS(Cart)= 0.00000405 RMS(Int)= 0.00019579 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00019579 ClnCor: largest displacement from symmetrization is 1.47D-14 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.22620 -0.01571 -0.00761 0.00000 -0.00761 4.21860 R2 4.22620 -0.01571 -0.00761 0.00000 -0.00761 4.21860 R3 2.93303 1.02371 0.50068 0.00000 0.50068 3.43371 R4 2.93303 1.02371 0.50068 0.00000 0.50068 3.43371 R5 4.22620 -0.01571 -0.00761 0.00000 -0.00761 4.21860 R6 4.22620 -0.01571 -0.00761 0.00000 -0.00761 4.21860 R7 2.93303 1.02371 0.50068 0.00000 0.50068 3.43371 R8 2.93303 1.02371 0.50068 0.00000 0.50068 3.43371 A1 2.11311 -0.01867 -0.01428 0.00000 -0.01466 2.09845 A2 1.89705 0.00344 -0.00738 0.00000 -0.00772 1.88933 A3 1.89705 0.00344 -0.00738 0.00000 -0.00772 1.88933 A4 1.89705 0.00344 -0.00738 0.00000 -0.00772 1.88933 A5 1.89705 0.00344 -0.00738 0.00000 -0.00772 1.88933 A6 1.72227 0.01091 0.06007 0.00000 0.05993 1.78220 A7 2.11311 -0.01867 -0.01428 0.00000 -0.01466 2.09845 A8 1.89705 0.00344 -0.00738 0.00000 -0.00772 1.88933 A9 1.89705 0.00344 -0.00738 0.00000 -0.00772 1.88933 A10 1.89705 0.00344 -0.00738 0.00000 -0.00772 1.88933 A11 1.89705 0.00344 -0.00738 0.00000 -0.00772 1.88933 A12 1.72227 0.01091 0.06007 0.00000 0.05993 1.78220 A13 1.41933 -0.01091 -0.06007 0.00000 -0.05993 1.35940 A14 1.41933 -0.01091 -0.06007 0.00000 -0.05993 1.35940 D1 -1.97567 -0.00959 -0.01543 0.00000 -0.01543 -1.99110 D2 1.97567 0.00959 0.01543 0.00000 0.01543 1.99110 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.97567 0.00959 0.01543 0.00000 0.01543 1.99110 D5 -1.97567 -0.00959 -0.01543 0.00000 -0.01543 -1.99110 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.97567 -0.00959 -0.01543 0.00000 -0.01543 -1.99110 D8 1.97567 0.00959 0.01543 0.00000 0.01543 1.99110 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.97567 0.00959 0.01543 0.00000 0.01543 1.99110 D11 -1.97567 -0.00959 -0.01543 0.00000 -0.01543 -1.99110 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 1.023708 0.000450 NO RMS Force 0.351254 0.000300 NO Maximum Displacement 0.445667 0.001800 NO RMS Displacement 0.154696 0.001200 NO Predicted change in Energy=-6.854956D-01 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.142115 0.000000 0.000000 2 13 0 1.142115 0.000000 0.000000 3 17 0 -2.254385 1.935562 0.000000 4 17 0 2.254385 -1.935562 0.000000 5 17 0 2.254385 1.935562 0.000000 6 17 0 -2.254385 -1.935562 0.000000 7 35 0 0.000000 0.000000 1.413226 8 35 0 0.000000 0.000000 -1.413226 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.284229 0.000000 3 Cl 2.232385 3.909298 0.000000 4 Cl 3.909298 2.232385 5.942609 0.000000 5 Cl 3.909298 2.232385 4.508770 3.871123 0.000000 6 Cl 2.232385 3.909298 3.871123 4.508770 5.942609 7 Br 1.817040 1.817040 3.290267 3.290267 3.290267 8 Br 1.817040 1.817040 3.290267 3.290267 3.290267 6 7 8 6 Cl 0.000000 7 Br 3.290267 0.000000 8 Br 3.290267 2.826452 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.142115 0.000000 0.000000 2 13 0 1.142115 0.000000 0.000000 3 17 0 -2.254385 1.935562 0.000000 4 17 0 2.254385 -1.935562 0.000000 5 17 0 2.254385 1.935562 0.000000 6 17 0 -2.254385 -1.935562 0.000000 7 35 0 0.000000 0.000000 1.413226 8 35 0 0.000000 0.000000 -1.413226 --------------------------------------------------------------------- Rotational constants (GHZ): 0.6021710 0.4608997 0.3871740 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 386.5611368796 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2295. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.90D-03 NBF= 19 10 8 5 3 10 12 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 8 5 3 10 12 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_br_bridge_of_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3U) (AG) (AG) (B3U) (B1U) (AG) (B2G) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (B2U) (AG) (B1G) (AG) (B3U) (B2U) (B2G) (B3G) (B1U) (AG) (B1G) (B3U) (B2U) (AG) (B1U) (AU) (B3U) (B2G) (B2U) (B1G) (B3G) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7337147. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -570.822133848 A.U. after 12 cycles NFock= 12 Conv=0.76D-08 -V/T= 2.1029 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2295. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.503635176 0.000000000 0.000000000 2 13 0.503635176 0.000000000 0.000000000 3 17 0.004963755 -0.020180852 0.000000000 4 17 -0.004963755 0.020180852 0.000000000 5 17 -0.004963755 -0.020180852 0.000000000 6 17 0.004963755 0.020180852 0.000000000 7 35 0.000000000 0.000000000 0.560735129 8 35 0.000000000 0.000000000 -0.560735129 ------------------------------------------------------------------- Cartesian Forces: Max 0.560735129 RMS 0.217741454 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.373221388 RMS 0.128562880 Search for a local minimum. Step number 4 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 3 4 ITU= 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.05986254 RMS(Int)= 0.10276886 Iteration 2 RMS(Cart)= 0.06293930 RMS(Int)= 0.03416190 Iteration 3 RMS(Cart)= 0.03173439 RMS(Int)= 0.00024875 Iteration 4 RMS(Cart)= 0.00000314 RMS(Int)= 0.00024874 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00024874 ClnCor: largest displacement from symmetrization is 2.26D-15 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21860 -0.01997 -0.00761 0.00000 -0.00761 4.21099 R2 4.21860 -0.01997 -0.00761 0.00000 -0.00761 4.21099 R3 3.43371 0.37322 0.50068 0.00000 0.50068 3.93438 R4 3.43371 0.37322 0.50068 0.00000 0.50068 3.93438 R5 4.21860 -0.01997 -0.00761 0.00000 -0.00761 4.21099 R6 4.21860 -0.01997 -0.00761 0.00000 -0.00761 4.21099 R7 3.43371 0.37322 0.50068 0.00000 0.50068 3.93438 R8 3.43371 0.37322 0.50068 0.00000 0.50068 3.93438 A1 2.09845 -0.01200 -0.01466 0.00000 -0.01514 2.08331 A2 1.88933 0.00836 -0.00772 0.00000 -0.00815 1.88118 A3 1.88933 0.00836 -0.00772 0.00000 -0.00815 1.88118 A4 1.88933 0.00836 -0.00772 0.00000 -0.00815 1.88118 A5 1.88933 0.00836 -0.00772 0.00000 -0.00815 1.88118 A6 1.78220 -0.02412 0.05993 0.00000 0.05975 1.84195 A7 2.09845 -0.01200 -0.01466 0.00000 -0.01514 2.08331 A8 1.88933 0.00836 -0.00772 0.00000 -0.00815 1.88118 A9 1.88933 0.00836 -0.00772 0.00000 -0.00815 1.88118 A10 1.88933 0.00836 -0.00772 0.00000 -0.00815 1.88118 A11 1.88933 0.00836 -0.00772 0.00000 -0.00815 1.88118 A12 1.78220 -0.02412 0.05993 0.00000 0.05975 1.84195 A13 1.35940 0.02412 -0.05993 0.00000 -0.05975 1.29965 A14 1.35940 0.02412 -0.05993 0.00000 -0.05975 1.29965 D1 -1.99110 -0.00154 -0.01543 0.00000 -0.01543 -2.00654 D2 1.99110 0.00154 0.01543 0.00000 0.01543 2.00654 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.99110 0.00154 0.01543 0.00000 0.01543 2.00654 D5 -1.99110 -0.00154 -0.01543 0.00000 -0.01543 -2.00654 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.99110 -0.00154 -0.01543 0.00000 -0.01543 -2.00654 D8 1.99110 0.00154 0.01543 0.00000 0.01543 2.00654 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.99110 0.00154 0.01543 0.00000 0.01543 2.00654 D11 -1.99110 -0.00154 -0.01543 0.00000 -0.01543 -2.00654 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.373221 0.000450 NO RMS Force 0.128563 0.000300 NO Maximum Displacement 0.461911 0.001800 NO RMS Displacement 0.150446 0.001200 NO Predicted change in Energy=-8.605730D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.259697 0.000000 0.000000 2 13 0 1.259697 0.000000 0.000000 3 17 0 -2.384559 1.923610 0.000000 4 17 0 2.384559 -1.923610 0.000000 5 17 0 2.384559 1.923610 0.000000 6 17 0 -2.384559 -1.923610 0.000000 7 35 0 0.000000 0.000000 1.657658 8 35 0 0.000000 0.000000 -1.657658 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.519394 0.000000 3 Cl 2.228361 4.120786 0.000000 4 Cl 4.120786 2.228361 6.127446 0.000000 5 Cl 4.120786 2.228361 4.769118 3.847221 0.000000 6 Cl 2.228361 4.120786 3.847221 4.769118 6.127446 7 Br 2.081986 2.081986 3.483422 3.483422 3.483422 8 Br 2.081986 2.081986 3.483422 3.483422 3.483422 6 7 8 6 Cl 0.000000 7 Br 3.483422 0.000000 8 Br 3.483422 3.315317 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.259697 0.000000 0.000000 2 13 0 1.259697 0.000000 0.000000 3 17 0 -2.384559 1.923610 0.000000 4 17 0 2.384559 -1.923610 0.000000 5 17 0 2.384559 1.923610 0.000000 6 17 0 -2.384559 -1.923610 0.000000 7 35 0 0.000000 0.000000 1.657658 8 35 0 0.000000 0.000000 -1.657658 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5312586 0.3844100 0.3613575 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 361.3869894845 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2283. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 2.93D-03 NBF= 19 10 8 5 3 10 12 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 8 5 3 10 12 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_br_bridge_of_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3U) (AG) (AG) (B3U) (B1U) (B2G) (AG) (B3U) (B2U) (B1G) (AG) (B1U) (B3U) (AG) (B2U) (B1G) (AG) (B3U) (B2G) (B2U) (B3G) (B1U) (AG) (B1G) (B3U) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7337147. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -571.270343074 A.U. after 12 cycles NFock= 12 Conv=0.57D-08 -V/T= 2.1077 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2283. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.196585671 0.000000000 0.000000000 2 13 0.196585671 0.000000000 0.000000000 3 17 0.009867206 -0.021695816 0.000000000 4 17 -0.009867206 0.021695816 0.000000000 5 17 -0.009867206 -0.021695816 0.000000000 6 17 0.009867206 0.021695816 0.000000000 7 35 0.000000000 0.000000000 0.168330608 8 35 0.000000000 0.000000000 -0.168330608 ------------------------------------------------------------------- Cartesian Forces: Max 0.196585671 RMS 0.075342142 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.120513183 RMS 0.043942544 Search for a local minimum. Step number 5 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 4 5 ITU= 0 0 0 1 0 Use linear search instead of GDIIS. Linear search step of 2.018 exceeds DXMaxT= 0.505 scaled by 0.500 Quartic linear search produced a step of 1.00000. Iteration 1 RMS(Cart)= 0.05929200 RMS(Int)= 0.10280132 Iteration 2 RMS(Cart)= 0.06185882 RMS(Int)= 0.03419595 Iteration 3 RMS(Cart)= 0.03124504 RMS(Int)= 0.00025228 Iteration 4 RMS(Cart)= 0.00000286 RMS(Int)= 0.00025228 Iteration 5 RMS(Cart)= 0.00000000 RMS(Int)= 0.00025228 ClnCor: largest displacement from symmetrization is 8.89D-15 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.21099 -0.02371 -0.00761 0.00000 -0.00761 4.20339 R2 4.21099 -0.02371 -0.00761 0.00000 -0.00761 4.20339 R3 3.93438 0.12051 0.50068 0.00000 0.50068 4.43506 R4 3.93438 0.12051 0.50068 0.00000 0.50068 4.43506 R5 4.21099 -0.02371 -0.00761 0.00000 -0.00761 4.20339 R6 4.21099 -0.02371 -0.00761 0.00000 -0.00761 4.20339 R7 3.93438 0.12051 0.50068 0.00000 0.50068 4.43506 R8 3.93438 0.12051 0.50068 0.00000 0.50068 4.43506 A1 2.08331 -0.00534 -0.01514 0.00000 -0.01562 2.06768 A2 1.88118 0.00862 -0.00815 0.00000 -0.00859 1.87259 A3 1.88118 0.00862 -0.00815 0.00000 -0.00859 1.87259 A4 1.88118 0.00862 -0.00815 0.00000 -0.00859 1.87259 A5 1.88118 0.00862 -0.00815 0.00000 -0.00859 1.87259 A6 1.84195 -0.03393 0.05975 0.00000 0.05956 1.90151 A7 2.08331 -0.00534 -0.01514 0.00000 -0.01562 2.06768 A8 1.88118 0.00862 -0.00815 0.00000 -0.00859 1.87259 A9 1.88118 0.00862 -0.00815 0.00000 -0.00859 1.87259 A10 1.88118 0.00862 -0.00815 0.00000 -0.00859 1.87259 A11 1.88118 0.00862 -0.00815 0.00000 -0.00859 1.87259 A12 1.84195 -0.03393 0.05975 0.00000 0.05956 1.90151 A13 1.29965 0.03393 -0.05975 0.00000 -0.05956 1.24009 A14 1.29965 0.03393 -0.05975 0.00000 -0.05956 1.24009 D1 -2.00654 0.00259 -0.01543 0.00000 -0.01542 -2.02196 D2 2.00654 -0.00259 0.01543 0.00000 0.01542 2.02196 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.00654 -0.00259 0.01543 0.00000 0.01542 2.02196 D5 -2.00654 0.00259 -0.01543 0.00000 -0.01542 -2.02196 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.00654 0.00259 -0.01543 0.00000 -0.01542 -2.02196 D8 2.00654 -0.00259 0.01543 0.00000 0.01542 2.02196 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.00654 -0.00259 0.01543 0.00000 0.01542 2.02196 D11 -2.00654 0.00259 -0.01543 0.00000 -0.01542 -2.02196 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.120513 0.000450 NO RMS Force 0.043943 0.000300 NO Maximum Displacement 0.476969 0.001800 NO RMS Displacement 0.146519 0.001200 NO Predicted change in Energy=-2.128450D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.363734 0.000000 0.000000 2 13 0 1.363734 0.000000 0.000000 3 17 0 -2.501530 1.911306 0.000000 4 17 0 2.501530 -1.911306 0.000000 5 17 0 2.501530 1.911306 0.000000 6 17 0 -2.501530 -1.911306 0.000000 7 35 0 0.000000 0.000000 1.910060 8 35 0 0.000000 0.000000 -1.910060 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 2.727468 0.000000 3 Cl 2.224336 4.312001 0.000000 4 Cl 4.312001 2.224336 6.296267 0.000000 5 Cl 4.312001 2.224336 5.003061 3.822611 0.000000 6 Cl 2.224336 4.312001 3.822611 5.003061 6.296267 7 Br 2.346934 2.346934 3.682264 3.682264 3.682264 8 Br 2.346934 2.346934 3.682264 3.682264 3.682264 6 7 8 6 Cl 0.000000 7 Br 3.682264 0.000000 8 Br 3.682264 3.820119 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] New FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.363734 0.000000 0.000000 2 13 0 1.363734 0.000000 0.000000 3 17 0 -2.501530 0.000000 -1.911306 4 17 0 2.501530 0.000000 1.911306 5 17 0 2.501530 0.000000 -1.911306 6 17 0 -2.501530 0.000000 1.911306 7 35 0 0.000000 1.910060 0.000000 8 35 0 0.000000 -1.910060 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4650083 0.3399498 0.3257377 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 12 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 12 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 341.4203200875 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 4.55D-03 NBF= 19 8 10 5 3 12 10 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 8 10 5 3 12 10 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_br_bridge_of_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 0.707107 0.000000 0.000000 Ang= 90.00 deg. Initial guess orbital symmetries: Occupied (B3U) (AG) (AG) (B3U) (AG) (B2U) (B1G) (B3U) (B1U) (B2G) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B1U) (B2U) (B3G) (AG) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AU) (B1G) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7337147. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -571.390033025 A.U. after 12 cycles NFock= 12 Conv=0.48D-08 -V/T= 2.1099 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2260. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.082717242 0.000000000 0.000000000 2 13 0.082717242 0.000000000 0.000000000 3 17 0.013858362 -0.022569798 0.000000000 4 17 -0.013858362 0.022569798 0.000000000 5 17 -0.013858362 -0.022569798 0.000000000 6 17 0.013858362 0.022569798 0.000000000 7 35 0.000000000 0.000000000 0.017088724 8 35 0.000000000 0.000000000 -0.017088724 ------------------------------------------------------------------- Cartesian Forces: Max 0.082717242 RMS 0.026672499 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.034045003 RMS 0.017294694 Search for a local minimum. Step number 6 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 5 6 ITU= 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.14583 0.16761 0.17088 0.17088 0.17088 Eigenvalues --- 0.17244 0.18712 0.19867 0.20747 0.20989 Eigenvalues --- 0.21956 0.21956 0.21956 0.21956 0.26453 Eigenvalues --- 4.80478 5.67730 5.95860 RFO step: Lambda=-3.15475193D-02 EMin= 1.45826988D-01 Quartic linear search produced a step of 0.47389. Iteration 1 RMS(Cart)= 0.09807460 RMS(Int)= 0.01416740 Iteration 2 RMS(Cart)= 0.01536122 RMS(Int)= 0.00021843 Iteration 3 RMS(Cart)= 0.00003065 RMS(Int)= 0.00021803 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00021803 ClnCor: largest displacement from symmetrization is 2.60D-12 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.20339 -0.02648 -0.00360 -0.13946 -0.14306 4.06032 R2 4.20339 -0.02648 -0.00360 -0.13946 -0.14306 4.06032 R3 4.43506 0.02293 0.23726 0.00619 0.24345 4.67852 R4 4.43506 0.02293 0.23726 0.00619 0.24345 4.67852 R5 4.20339 -0.02648 -0.00360 -0.13946 -0.14306 4.06032 R6 4.20339 -0.02648 -0.00360 -0.13946 -0.14306 4.06032 R7 4.43506 0.02293 0.23726 0.00619 0.24345 4.67852 R8 4.43506 0.02293 0.23726 0.00619 0.24345 4.67852 A1 2.06768 0.00037 -0.00740 0.01436 0.00636 2.07405 A2 1.87259 0.00732 -0.00407 0.02046 0.01609 1.88867 A3 1.87259 0.00732 -0.00407 0.02046 0.01609 1.88867 A4 1.87259 0.00732 -0.00407 0.02046 0.01609 1.88867 A5 1.87259 0.00732 -0.00407 0.02046 0.01609 1.88867 A6 1.90151 -0.03405 0.02822 -0.11106 -0.08292 1.81858 A7 2.06768 0.00037 -0.00740 0.01436 0.00636 2.07405 A8 1.87259 0.00732 -0.00407 0.02046 0.01609 1.88867 A9 1.87259 0.00732 -0.00407 0.02046 0.01609 1.88867 A10 1.87259 0.00732 -0.00407 0.02046 0.01609 1.88867 A11 1.87259 0.00732 -0.00407 0.02046 0.01609 1.88867 A12 1.90151 -0.03405 0.02822 -0.11106 -0.08292 1.81858 A13 1.24009 0.03405 -0.02822 0.11106 0.08292 1.32301 A14 1.24009 0.03405 -0.02822 0.11106 0.08292 1.32301 D1 -2.02196 0.00494 -0.00731 0.02197 0.01480 -2.00715 D2 2.02196 -0.00494 0.00731 -0.02197 -0.01480 2.00715 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.02196 -0.00494 0.00731 -0.02197 -0.01480 2.00715 D5 -2.02196 0.00494 -0.00731 0.02197 0.01480 -2.00715 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.02196 0.00494 -0.00731 0.02197 0.01480 -2.00715 D8 2.02196 -0.00494 0.00731 -0.02197 -0.01480 2.00715 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.02196 -0.00494 0.00731 -0.02197 -0.01480 2.00715 D11 -2.02196 0.00494 -0.00731 0.02197 0.01480 -2.00715 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.034045 0.000450 NO RMS Force 0.017295 0.000300 NO Maximum Displacement 0.296951 0.001800 NO RMS Displacement 0.111791 0.001200 NO Predicted change in Energy=-1.447447D-02 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.520874 0.000000 0.000000 2 13 0 1.520874 0.000000 0.000000 3 17 0 -2.614066 1.849742 0.000000 4 17 0 2.614066 -1.849742 0.000000 5 17 0 2.614066 1.849742 0.000000 6 17 0 -2.614066 -1.849742 0.000000 7 35 0 0.000000 0.000000 1.953548 8 35 0 0.000000 0.000000 -1.953548 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.041747 0.000000 3 Cl 2.148631 4.529820 0.000000 4 Cl 4.529820 2.148631 6.404651 0.000000 5 Cl 4.529820 2.148631 5.228132 3.699485 0.000000 6 Cl 2.148631 4.529820 3.699485 5.228132 6.404651 7 Br 2.475764 2.475764 3.751165 3.751165 3.751165 8 Br 2.475764 2.475764 3.751165 3.751165 3.751165 6 7 8 6 Cl 0.000000 7 Br 3.751165 0.000000 8 Br 3.751165 3.907097 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.520874 0.000000 0.000000 2 13 0 1.520874 0.000000 0.000000 3 17 0 -2.614066 0.000000 -1.849742 4 17 0 2.614066 0.000000 1.849742 5 17 0 2.614066 0.000000 -1.849742 6 17 0 -2.614066 0.000000 1.849742 7 35 0 0.000000 1.953548 0.000000 8 35 0 0.000000 -1.953548 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4675321 0.3241216 0.3002853 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 12 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 12 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 333.3448628280 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2228. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 7.19D-03 NBF= 19 8 10 5 3 12 10 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 8 10 5 3 12 10 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_br_bridge_of_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3U) (AG) (AG) (B3U) (AG) (B2U) (B1G) (B3U) (B1U) (B2G) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (B2U) (B1U) (AG) (B3G) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AU) (B1G) (B3G) (B2G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7337147. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -571.421167203 A.U. after 12 cycles NFock= 12 Conv=0.13D-08 -V/T= 2.1102 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2228. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.028823832 0.000000000 0.000000000 2 13 0.028823832 0.000000000 0.000000000 3 17 0.006647365 -0.008783452 0.000000000 4 17 -0.006647365 0.008783452 0.000000000 5 17 -0.006647365 -0.008783452 0.000000000 6 17 0.006647365 0.008783452 0.000000000 7 35 0.000000000 0.000000000 -0.012070696 8 35 0.000000000 0.000000000 0.012070696 ------------------------------------------------------------------- Cartesian Forces: Max 0.028823832 RMS 0.010079633 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.020265844 RMS 0.008342607 Search for a local minimum. Step number 7 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 6 7 DE= -3.11D-02 DEPred=-1.45D-02 R= 2.15D+00 TightC=F SS= 1.41D+00 RLast= 5.92D-01 DXNew= 8.4853D-01 1.7757D+00 Trust test= 2.15D+00 RLast= 5.92D-01 DXMaxT set to 8.49D-01 ITU= 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09954 0.14583 0.17088 0.17088 0.17088 Eigenvalues --- 0.17587 0.18381 0.20299 0.20549 0.21159 Eigenvalues --- 0.21538 0.21538 0.21538 0.21538 0.23360 Eigenvalues --- 5.04186 5.65905 5.95860 RFO step: Lambda=-6.59305408D-03 EMin= 9.95388287D-02 Quartic linear search produced a step of 0.50222. Iteration 1 RMS(Cart)= 0.08119905 RMS(Int)= 0.00220073 Iteration 2 RMS(Cart)= 0.00233842 RMS(Int)= 0.00040402 Iteration 3 RMS(Cart)= 0.00000366 RMS(Int)= 0.00040401 Iteration 4 RMS(Cart)= 0.00000000 RMS(Int)= 0.00040401 ClnCor: largest displacement from symmetrization is 1.36D-12 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 4.06032 -0.01094 -0.07185 -0.02252 -0.09437 3.96596 R2 4.06032 -0.01094 -0.07185 -0.02252 -0.09437 3.96596 R3 4.67852 0.00001 0.12227 -0.05447 0.06780 4.74632 R4 4.67852 0.00001 0.12227 -0.05447 0.06780 4.74632 R5 4.06032 -0.01094 -0.07185 -0.02252 -0.09437 3.96596 R6 4.06032 -0.01094 -0.07185 -0.02252 -0.09437 3.96596 R7 4.67852 0.00001 0.12227 -0.05447 0.06780 4.74632 R8 4.67852 0.00001 0.12227 -0.05447 0.06780 4.74632 A1 2.07405 0.00220 0.00320 0.01777 0.01998 2.09402 A2 1.88867 0.00367 0.00808 0.00811 0.01555 1.90422 A3 1.88867 0.00367 0.00808 0.00811 0.01555 1.90422 A4 1.88867 0.00367 0.00808 0.00811 0.01555 1.90422 A5 1.88867 0.00367 0.00808 0.00811 0.01555 1.90422 A6 1.81858 -0.02027 -0.04165 -0.06177 -0.10363 1.71496 A7 2.07405 0.00220 0.00320 0.01777 0.01998 2.09402 A8 1.88867 0.00367 0.00808 0.00811 0.01555 1.90422 A9 1.88867 0.00367 0.00808 0.00811 0.01555 1.90422 A10 1.88867 0.00367 0.00808 0.00811 0.01555 1.90422 A11 1.88867 0.00367 0.00808 0.00811 0.01555 1.90422 A12 1.81858 -0.02027 -0.04165 -0.06177 -0.10363 1.71496 A13 1.32301 0.02027 0.04165 0.06177 0.10363 1.42664 A14 1.32301 0.02027 0.04165 0.06177 0.10363 1.42664 D1 -2.00715 0.00399 0.00743 0.01698 0.02455 -1.98260 D2 2.00715 -0.00399 -0.00743 -0.01698 -0.02455 1.98260 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 2.00715 -0.00399 -0.00743 -0.01698 -0.02455 1.98260 D5 -2.00715 0.00399 0.00743 0.01698 0.02455 -1.98260 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -2.00715 0.00399 0.00743 0.01698 0.02455 -1.98260 D8 2.00715 -0.00399 -0.00743 -0.01698 -0.02455 1.98260 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 2.00715 -0.00399 -0.00743 -0.01698 -0.02455 1.98260 D11 -2.00715 0.00399 0.00743 0.01698 0.02455 -1.98260 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.020266 0.000450 NO RMS Force 0.008343 0.000300 NO Maximum Displacement 0.231700 0.001800 NO RMS Displacement 0.082745 0.001200 NO Predicted change in Energy=-6.035992D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.643484 0.000000 0.000000 2 13 0 1.643484 0.000000 0.000000 3 17 0 -2.693171 1.817327 0.000000 4 17 0 2.693171 -1.817327 0.000000 5 17 0 2.693171 1.817327 0.000000 6 17 0 -2.693171 -1.817327 0.000000 7 35 0 0.000000 0.000000 1.899291 8 35 0 0.000000 0.000000 -1.899291 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.286968 0.000000 3 Cl 2.098695 4.702048 0.000000 4 Cl 4.702048 2.098695 6.497953 0.000000 5 Cl 4.702048 2.098695 5.386342 3.634655 0.000000 6 Cl 2.098695 4.702048 3.634655 5.386342 6.497953 7 Br 2.511642 2.511642 3.763397 3.763397 3.763397 8 Br 2.511642 2.511642 3.763397 3.763397 3.763397 6 7 8 6 Cl 0.000000 7 Br 3.763397 0.000000 8 Br 3.763397 3.798583 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.643484 0.000000 0.000000 2 13 0 1.643484 0.000000 0.000000 3 17 0 -2.693171 0.000000 -1.817327 4 17 0 2.693171 0.000000 1.817327 5 17 0 2.693171 0.000000 -1.817327 6 17 0 -2.693171 0.000000 1.817327 7 35 0 0.000000 1.899291 0.000000 8 35 0 0.000000 -1.899291 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.4900270 0.3115277 0.2921837 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 12 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 12 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 330.4678481486 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2214. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 9.40D-03 NBF= 19 8 10 5 3 12 10 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 8 10 5 3 12 10 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_br_bridge_of_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (B3U) (AG) (B3U) (AG) (AG) (B2U) (B1G) (B3U) (B2G) (B1U) (AG) (B2U) (B3U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (AG) (B1U) (B2U) (B2G) (B3U) (B3G) (B1U) (AG) (B2U) (B3U) (AU) (B1G) (B2G) (B3G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7337147. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -571.429494670 A.U. after 10 cycles NFock= 10 Conv=0.41D-08 -V/T= 2.1100 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2214. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 -0.000789343 0.000000000 0.000000000 2 13 0.000789343 0.000000000 0.000000000 3 17 -0.000721018 0.003214212 0.000000000 4 17 0.000721018 -0.003214212 0.000000000 5 17 0.000721018 0.003214212 0.000000000 6 17 -0.000721018 -0.003214212 0.000000000 7 35 0.000000000 0.000000000 -0.012913432 8 35 0.000000000 0.000000000 0.012913432 ------------------------------------------------------------------- Cartesian Forces: Max 0.012913432 RMS 0.003969486 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.010618261 RMS 0.004314467 Search for a local minimum. Step number 8 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 DE= -8.33D-03 DEPred=-6.04D-03 R= 1.38D+00 TightC=F SS= 1.41D+00 RLast= 3.23D-01 DXNew= 1.4270D+00 9.6986D-01 Trust test= 1.38D+00 RLast= 3.23D-01 DXMaxT set to 9.70D-01 ITU= 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09257 0.14210 0.14583 0.17088 0.17088 Eigenvalues --- 0.17088 0.18061 0.20840 0.20978 0.20978 Eigenvalues --- 0.20978 0.20978 0.21386 0.21402 0.22205 Eigenvalues --- 5.21533 5.60277 5.95860 RFO step: Lambda=-3.53176668D-03 EMin= 9.25677496D-02 Quartic linear search produced a step of 0.26019. Iteration 1 RMS(Cart)= 0.05710212 RMS(Int)= 0.00127687 Iteration 2 RMS(Cart)= 0.00116007 RMS(Int)= 0.00027371 Iteration 3 RMS(Cart)= 0.00000015 RMS(Int)= 0.00027371 ClnCor: largest displacement from symmetrization is 5.19D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.96596 0.00314 -0.02455 0.02870 0.00414 3.97010 R2 3.96596 0.00314 -0.02455 0.02870 0.00414 3.97010 R3 4.74632 -0.00415 0.01764 -0.03833 -0.02069 4.72563 R4 4.74632 -0.00415 0.01764 -0.03833 -0.02069 4.72563 R5 3.96596 0.00314 -0.02455 0.02870 0.00414 3.97010 R6 3.96596 0.00314 -0.02455 0.02870 0.00414 3.97010 R7 4.74632 -0.00415 0.01764 -0.03833 -0.02069 4.72563 R8 4.74632 -0.00415 0.01764 -0.03833 -0.02069 4.72563 A1 2.09402 0.00173 0.00520 0.01115 0.01572 2.10974 A2 1.90422 0.00161 0.00405 0.00682 0.01041 1.91463 A3 1.90422 0.00161 0.00405 0.00682 0.01041 1.91463 A4 1.90422 0.00161 0.00405 0.00682 0.01041 1.91463 A5 1.90422 0.00161 0.00405 0.00682 0.01041 1.91463 A6 1.71496 -0.01062 -0.02696 -0.05077 -0.07790 1.63706 A7 2.09402 0.00173 0.00520 0.01115 0.01572 2.10974 A8 1.90422 0.00161 0.00405 0.00682 0.01041 1.91463 A9 1.90422 0.00161 0.00405 0.00682 0.01041 1.91463 A10 1.90422 0.00161 0.00405 0.00682 0.01041 1.91463 A11 1.90422 0.00161 0.00405 0.00682 0.01041 1.91463 A12 1.71496 -0.01062 -0.02696 -0.05077 -0.07790 1.63706 A13 1.42664 0.01062 0.02696 0.05077 0.07790 1.50454 A14 1.42664 0.01062 0.02696 0.05077 0.07790 1.50454 D1 -1.98260 0.00242 0.00639 0.01278 0.01919 -1.96341 D2 1.98260 -0.00242 -0.00639 -0.01278 -0.01919 1.96341 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.98260 -0.00242 -0.00639 -0.01278 -0.01919 1.96341 D5 -1.98260 0.00242 0.00639 0.01278 0.01919 -1.96341 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.98260 0.00242 0.00639 0.01278 0.01919 -1.96341 D8 1.98260 -0.00242 -0.00639 -0.01278 -0.01919 1.96341 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.98260 -0.00242 -0.00639 -0.01278 -0.01919 1.96341 D11 -1.98260 0.00242 0.00639 0.01278 0.01919 -1.96341 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.010618 0.000450 NO RMS Force 0.004314 0.000300 NO Maximum Displacement 0.138764 0.001800 NO RMS Displacement 0.056614 0.001200 NO Predicted change in Energy=-2.166111D-03 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.708716 0.000000 0.000000 2 13 0 1.708716 0.000000 0.000000 3 17 0 -2.745165 1.827431 0.000000 4 17 0 2.745165 -1.827431 0.000000 5 17 0 2.745165 1.827431 0.000000 6 17 0 -2.745165 -1.827431 0.000000 7 35 0 0.000000 0.000000 1.825860 8 35 0 0.000000 0.000000 -1.825860 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.417432 0.000000 3 Cl 2.100888 4.814204 0.000000 4 Cl 4.814204 2.100888 6.595584 0.000000 5 Cl 4.814204 2.100888 5.490330 3.654861 0.000000 6 Cl 2.100888 4.814204 3.654861 5.490330 6.595584 7 Br 2.500695 2.500695 3.769509 3.769509 3.769509 8 Br 2.500695 2.500695 3.769509 3.769509 3.769509 6 7 8 6 Cl 0.000000 7 Br 3.769509 0.000000 8 Br 3.769509 3.651721 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2'(Br.Br),SG'(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.708716 0.000000 0.000000 2 13 0 1.708716 0.000000 0.000000 3 17 0 -2.745165 0.000000 -1.827431 4 17 0 2.745165 0.000000 1.827431 5 17 0 2.745165 0.000000 -1.827431 6 17 0 -2.745165 0.000000 1.827431 7 35 0 0.000000 1.825860 0.000000 8 35 0 0.000000 -1.825860 0.000000 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5087854 0.3010426 0.2908089 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 8 symmetry adapted cartesian basis functions of B1G symmetry. There are 10 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 12 symmetry adapted cartesian basis functions of B1U symmetry. There are 10 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 8 symmetry adapted basis functions of B1G symmetry. There are 10 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 12 symmetry adapted basis functions of B1U symmetry. There are 10 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.5205107818 Hartrees. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.07D-02 NBF= 19 8 10 5 3 12 10 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 8 10 5 3 12 10 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_br_bridge_of_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B2U) (B1G) (B3U) (AG) (B2G) (B1U) (AG) (B3U) (B2U) (AG) (B1U) (B2G) (AG) (B3U) (B1G) (AG) (B1U) (B2G) (B3U) (B2U) (B3G) (B1U) (AG) (B2U) (B3U) (AU) (B1G) (B2G) (B3G) (B1U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7337147. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -571.432377998 A.U. after 9 cycles NFock= 9 Conv=0.46D-08 -V/T= 2.1100 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2206. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.002469303 0.000000000 0.000000000 2 13 -0.002469303 0.000000000 0.000000000 3 17 -0.000754288 0.001916329 0.000000000 4 17 0.000754288 -0.001916329 0.000000000 5 17 0.000754288 0.001916329 0.000000000 6 17 -0.000754288 -0.001916329 0.000000000 7 35 0.000000000 0.000000000 -0.005735252 8 35 0.000000000 0.000000000 0.005735252 ------------------------------------------------------------------- Cartesian Forces: Max 0.005735252 RMS 0.001988993 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.003363113 RMS 0.001648381 Search for a local minimum. Step number 9 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- RFO/linear search Update second derivatives using D2CorX and points 7 8 9 DE= -2.88D-03 DEPred=-2.17D-03 R= 1.33D+00 TightC=F SS= 1.41D+00 RLast= 1.74D-01 DXNew= 1.6311D+00 5.2275D-01 Trust test= 1.33D+00 RLast= 1.74D-01 DXMaxT set to 9.70D-01 ITU= 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09176 0.10846 0.14583 0.17088 0.17088 Eigenvalues --- 0.17088 0.18437 0.20544 0.20544 0.20544 Eigenvalues --- 0.20544 0.21089 0.21228 0.21596 0.22335 Eigenvalues --- 5.30819 5.54341 5.95860 RFO step: Lambda=-1.54423584D-04 EMin= 9.17560083D-02 Quartic linear search produced a step of 0.48165. Iteration 1 RMS(Cart)= 0.02419825 RMS(Int)= 0.00026593 Iteration 2 RMS(Cart)= 0.00028467 RMS(Int)= 0.00012270 Iteration 3 RMS(Cart)= 0.00000002 RMS(Int)= 0.00012270 ClnCor: largest displacement from symmetrization is 4.49D-13 for atom 8. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.97010 0.00204 0.00200 0.00922 0.01122 3.98132 R2 3.97010 0.00204 0.00200 0.00922 0.01122 3.98132 R3 4.72563 -0.00242 -0.00996 -0.01500 -0.02496 4.70067 R4 4.72563 -0.00242 -0.00996 -0.01500 -0.02496 4.70067 R5 3.97010 0.00204 0.00200 0.00922 0.01122 3.98132 R6 3.97010 0.00204 0.00200 0.00922 0.01122 3.98132 R7 4.72563 -0.00242 -0.00996 -0.01500 -0.02496 4.70067 R8 4.72563 -0.00242 -0.00996 -0.01500 -0.02496 4.70067 A1 2.10974 0.00050 0.00757 -0.00158 0.00571 2.11546 A2 1.91463 0.00048 0.00501 -0.00029 0.00452 1.91914 A3 1.91463 0.00048 0.00501 -0.00029 0.00452 1.91914 A4 1.91463 0.00048 0.00501 -0.00029 0.00452 1.91914 A5 1.91463 0.00048 0.00501 -0.00029 0.00452 1.91914 A6 1.63706 -0.00336 -0.03752 0.00414 -0.03345 1.60361 A7 2.10974 0.00050 0.00757 -0.00158 0.00571 2.11546 A8 1.91463 0.00048 0.00501 -0.00029 0.00452 1.91914 A9 1.91463 0.00048 0.00501 -0.00029 0.00452 1.91914 A10 1.91463 0.00048 0.00501 -0.00029 0.00452 1.91914 A11 1.91463 0.00048 0.00501 -0.00029 0.00452 1.91914 A12 1.63706 -0.00336 -0.03752 0.00414 -0.03345 1.60361 A13 1.50454 0.00336 0.03752 -0.00414 0.03345 1.53799 A14 1.50454 0.00336 0.03752 -0.00414 0.03345 1.53799 D1 -1.96341 0.00076 0.00925 -0.00134 0.00792 -1.95549 D2 1.96341 -0.00076 -0.00925 0.00134 -0.00792 1.95549 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.96341 -0.00076 -0.00925 0.00134 -0.00792 1.95549 D5 -1.96341 0.00076 0.00925 -0.00134 0.00792 -1.95549 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.96341 0.00076 0.00925 -0.00134 0.00792 -1.95549 D8 1.96341 -0.00076 -0.00925 0.00134 -0.00792 1.95549 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.96341 -0.00076 -0.00925 0.00134 -0.00792 1.95549 D11 -1.96341 0.00076 0.00925 -0.00134 0.00792 -1.95549 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.003363 0.000450 NO RMS Force 0.001648 0.000300 NO Maximum Displacement 0.072425 0.001800 NO RMS Displacement 0.024050 0.001200 NO Predicted change in Energy=-4.520689D-04 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.729828 0.000000 0.000000 2 13 0 1.729828 0.000000 0.000000 3 17 0 -2.763965 1.835556 0.000000 4 17 0 2.763965 -1.835556 0.000000 5 17 0 2.763965 1.835556 0.000000 6 17 0 -2.763965 -1.835556 0.000000 7 35 0 0.000000 0.000000 1.787535 8 35 0 0.000000 0.000000 -1.787535 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.459656 0.000000 3 Cl 2.106824 4.854219 0.000000 4 Cl 4.854219 2.106824 6.635893 0.000000 5 Cl 4.854219 2.106824 5.527930 3.671112 0.000000 6 Cl 2.106824 4.854219 3.671112 5.527930 6.635893 7 Br 2.487486 2.487486 3.768826 3.768826 3.768826 8 Br 2.487486 2.487486 3.768826 3.768826 3.768826 6 7 8 6 Cl 0.000000 7 Br 3.768826 0.000000 8 Br 3.768826 3.575070 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Omega: Change in point group or standard orientation. Old FWG=D02H [C2(Al1.Al1),C2'(Br1.Br1),SG'(Cl4)] New FWG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)] Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.729828 0.000000 0.000000 2 13 0 1.729828 0.000000 0.000000 3 17 0 -2.763965 1.835556 0.000000 4 17 0 2.763965 -1.835556 0.000000 5 17 0 2.763965 1.835556 0.000000 6 17 0 -2.763965 -1.835556 0.000000 7 35 0 0.000000 0.000000 1.787535 8 35 0 0.000000 0.000000 -1.787535 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5180135 0.2970494 0.2913880 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.0094310800 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2206. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.11D-02 NBF= 19 10 8 5 3 10 12 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 8 5 3 10 12 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_br_bridge_of_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 0.707107 -0.707107 0.000000 0.000000 Ang= -90.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B1G) (B3U) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) ExpMin= 5.57D-02 ExpMax= 1.40D+04 ExpMxC= 2.10D+03 IAcc=2 IRadAn= 4 AccDes= 0.00D+00 Harris functional with IExCor= 402 and IRadAn= 4 diagonalized for initial guess. HarFok: IExCor= 402 AccDes= 0.00D+00 IRadAn= 4 IDoV= 1 UseB2=F ITyADJ=14 ICtDFT= 3500011 ScaDFX= 1.000000 1.000000 1.000000 1.000000 FoFCou: FMM=F IPFlag= 0 FMFlag= 100000 FMFlg1= 0 NFxFlg= 0 DoJE=T BraDBF=F KetDBF=T FulRan=T wScrn= 0.000000 ICntrl= 500 IOpCl= 0 I1Cent= 200000004 NGrid= 0 NMat0= 1 NMatS0= 1 NMatT0= 0 NMatD0= 1 NMtDS0= 0 NMtDT0= 0 Petite list used in FoFCou. Keep R1 ints in memory in symmetry-blocked form, NReq=7337147. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. Integral accuracy reduced to 1.0D-05 until final iterations. Initial convergence to 1.0D-05 achieved. Increase integral accuracy. SCF Done: E(RB3LYP) = -571.432814892 A.U. after 9 cycles NFock= 9 Conv=0.34D-08 -V/T= 2.1100 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2206. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000886256 0.000000000 0.000000000 2 13 -0.000886256 0.000000000 0.000000000 3 17 -0.000048709 -0.000001090 0.000000000 4 17 0.000048709 0.000001090 0.000000000 5 17 0.000048709 -0.000001090 0.000000000 6 17 -0.000048709 0.000001090 0.000000000 7 35 0.000000000 0.000000000 -0.000479895 8 35 0.000000000 0.000000000 0.000479895 ------------------------------------------------------------------- Cartesian Forces: Max 0.000886256 RMS 0.000291618 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000446713 RMS 0.000179249 Search for a local minimum. Step number 10 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Update second derivatives using D2CorX and points 7 8 9 10 DE= -4.37D-04 DEPred=-4.52D-04 R= 9.66D-01 TightC=F SS= 1.41D+00 RLast= 9.06D-02 DXNew= 1.6311D+00 2.7169D-01 Trust test= 9.66D-01 RLast= 9.06D-02 DXMaxT set to 9.70D-01 ITU= 1 1 1 1 0 0 0 0 1 0 Use linear search instead of GDIIS. Eigenvalues --- 0.09396 0.10427 0.14583 0.17088 0.17088 Eigenvalues --- 0.17088 0.18601 0.20355 0.20355 0.20355 Eigenvalues --- 0.20355 0.20742 0.21388 0.21681 0.22385 Eigenvalues --- 5.34072 5.51253 5.95860 RFO step: Lambda=-1.05214372D-05 EMin= 9.39601581D-02 Quartic linear search produced a step of 0.00795. Iteration 1 RMS(Cart)= 0.00231224 RMS(Int)= 0.00000130 Iteration 2 RMS(Cart)= 0.00000166 RMS(Int)= 0.00000045 Iteration 3 RMS(Cart)= 0.00000000 RMS(Int)= 0.00000045 ClnCor: largest displacement from symmetrization is 4.26D-13 for atom 7. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98132 0.00002 0.00009 0.00095 0.00104 3.98236 R2 3.98132 0.00002 0.00009 0.00095 0.00104 3.98236 R3 4.70067 -0.00045 -0.00020 -0.00422 -0.00442 4.69625 R4 4.70067 -0.00045 -0.00020 -0.00422 -0.00442 4.69625 R5 3.98132 0.00002 0.00009 0.00095 0.00104 3.98236 R6 3.98132 0.00002 0.00009 0.00095 0.00104 3.98236 R7 4.70067 -0.00045 -0.00020 -0.00422 -0.00442 4.69625 R8 4.70067 -0.00045 -0.00020 -0.00422 -0.00442 4.69625 A1 2.11546 -0.00008 0.00005 -0.00081 -0.00077 2.11469 A2 1.91914 -0.00002 0.00004 -0.00019 -0.00015 1.91899 A3 1.91914 -0.00002 0.00004 -0.00019 -0.00015 1.91899 A4 1.91914 -0.00002 0.00004 -0.00019 -0.00015 1.91899 A5 1.91914 -0.00002 0.00004 -0.00019 -0.00015 1.91899 A6 1.60361 0.00024 -0.00027 0.00239 0.00212 1.60573 A7 2.11546 -0.00008 0.00005 -0.00081 -0.00077 2.11469 A8 1.91914 -0.00002 0.00004 -0.00019 -0.00015 1.91899 A9 1.91914 -0.00002 0.00004 -0.00019 -0.00015 1.91899 A10 1.91914 -0.00002 0.00004 -0.00019 -0.00015 1.91899 A11 1.91914 -0.00002 0.00004 -0.00019 -0.00015 1.91899 A12 1.60361 0.00024 -0.00027 0.00239 0.00212 1.60573 A13 1.53799 -0.00024 0.00027 -0.00239 -0.00212 1.53587 A14 1.53799 -0.00024 0.00027 -0.00239 -0.00212 1.53587 D1 -1.95549 -0.00007 0.00006 -0.00073 -0.00067 -1.95615 D2 1.95549 0.00007 -0.00006 0.00073 0.00067 1.95615 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95549 0.00007 -0.00006 0.00073 0.00067 1.95615 D5 -1.95549 -0.00007 0.00006 -0.00073 -0.00067 -1.95615 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95549 -0.00007 0.00006 -0.00073 -0.00067 -1.95615 D8 1.95549 0.00007 -0.00006 0.00073 0.00067 1.95615 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95549 0.00007 -0.00006 0.00073 0.00067 1.95615 D11 -1.95549 -0.00007 0.00006 -0.00073 -0.00067 -1.95615 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000447 0.000450 YES RMS Force 0.000179 0.000300 YES Maximum Displacement 0.006654 0.001800 NO RMS Displacement 0.002311 0.001200 NO Predicted change in Energy=-5.292681D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.726307 0.000000 0.000000 2 13 0 1.726307 0.000000 0.000000 3 17 0 -2.761416 1.835639 0.000000 4 17 0 2.761416 -1.835639 0.000000 5 17 0 2.761416 1.835639 0.000000 6 17 0 -2.761416 -1.835639 0.000000 7 35 0 0.000000 0.000000 1.787686 8 35 0 0.000000 0.000000 -1.787686 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.452613 0.000000 3 Cl 2.107373 4.848631 0.000000 4 Cl 4.848631 2.107373 6.631739 0.000000 5 Cl 4.848631 2.107373 5.522832 3.671278 0.000000 6 Cl 2.107373 4.848631 3.671278 5.522832 6.631739 7 Br 2.485147 2.485147 3.767069 3.767069 3.767069 8 Br 2.485147 2.485147 3.767069 3.767069 3.767069 6 7 8 6 Cl 0.000000 7 Br 3.767069 0.000000 8 Br 3.767069 3.575372 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.726307 0.000000 0.000000 2 13 0 1.726307 0.000000 0.000000 3 17 0 -2.761416 1.835639 0.000000 4 17 0 2.761416 -1.835639 0.000000 5 17 0 2.761416 1.835639 0.000000 6 17 0 -2.761416 -1.835639 0.000000 7 35 0 0.000000 0.000000 1.787686 8 35 0 0.000000 0.000000 -1.787686 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5179456 0.2975012 0.2918156 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.1948862325 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.11D-02 NBF= 19 10 8 5 3 10 12 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 8 5 3 10 12 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_br_bridge_of_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=7337147. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -571.432822034 A.U. after 7 cycles NFock= 7 Conv=0.37D-08 -V/T= 2.1100 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000257105 0.000000000 0.000000000 2 13 -0.000257105 0.000000000 0.000000000 3 17 0.000024124 -0.000116241 0.000000000 4 17 -0.000024124 0.000116241 0.000000000 5 17 -0.000024124 -0.000116241 0.000000000 6 17 0.000024124 0.000116241 0.000000000 7 35 0.000000000 0.000000000 -0.000209674 8 35 0.000000000 0.000000000 0.000209674 ------------------------------------------------------------------- Cartesian Forces: Max 0.000257105 RMS 0.000107337 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000181471 RMS 0.000082050 Search for a local minimum. Step number 11 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 DE= -7.14D-06 DEPred=-5.29D-06 R= 1.35D+00 TightC=F SS= 1.41D+00 RLast= 1.03D-02 DXNew= 1.6311D+00 3.0795D-02 Trust test= 1.35D+00 RLast= 1.03D-02 DXMaxT set to 9.70D-01 ITU= 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.06276 0.10108 0.14583 0.17088 0.17088 Eigenvalues --- 0.17088 0.18590 0.20368 0.20368 0.20368 Eigenvalues --- 0.20368 0.21122 0.21377 0.21675 0.22591 Eigenvalues --- 5.33720 5.51350 5.95860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 11 10 RFO step: Lambda=-7.71013922D-07. DidBck=F Rises=F RFO-DIIS coefs: 1.53681 -0.53681 Iteration 1 RMS(Cart)= 0.00134945 RMS(Int)= 0.00000042 Iteration 2 RMS(Cart)= 0.00000052 RMS(Int)= 0.00000020 ClnCor: largest displacement from symmetrization is 3.88D-13 for atom 2. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98236 -0.00011 0.00056 -0.00085 -0.00029 3.98207 R2 3.98236 -0.00011 0.00056 -0.00085 -0.00029 3.98207 R3 4.69625 -0.00018 -0.00237 -0.00046 -0.00283 4.69341 R4 4.69625 -0.00018 -0.00237 -0.00046 -0.00283 4.69341 R5 3.98236 -0.00011 0.00056 -0.00085 -0.00029 3.98207 R6 3.98236 -0.00011 0.00056 -0.00085 -0.00029 3.98207 R7 4.69625 -0.00018 -0.00237 -0.00046 -0.00283 4.69341 R8 4.69625 -0.00018 -0.00237 -0.00046 -0.00283 4.69341 A1 2.11469 -0.00007 -0.00041 -0.00029 -0.00071 2.11399 A2 1.91899 0.00001 -0.00008 0.00011 0.00002 1.91901 A3 1.91899 0.00001 -0.00008 0.00011 0.00002 1.91901 A4 1.91899 0.00001 -0.00008 0.00011 0.00002 1.91901 A5 1.91899 0.00001 -0.00008 0.00011 0.00002 1.91901 A6 1.60573 0.00008 0.00114 -0.00006 0.00108 1.60681 A7 2.11469 -0.00007 -0.00041 -0.00029 -0.00071 2.11399 A8 1.91899 0.00001 -0.00008 0.00011 0.00002 1.91901 A9 1.91899 0.00001 -0.00008 0.00011 0.00002 1.91901 A10 1.91899 0.00001 -0.00008 0.00011 0.00002 1.91901 A11 1.91899 0.00001 -0.00008 0.00011 0.00002 1.91901 A12 1.60573 0.00008 0.00114 -0.00006 0.00108 1.60681 A13 1.53587 -0.00008 -0.00114 0.00006 -0.00108 1.53479 A14 1.53587 -0.00008 -0.00114 0.00006 -0.00108 1.53479 D1 -1.95615 -0.00004 -0.00036 -0.00011 -0.00047 -1.95662 D2 1.95615 0.00004 0.00036 0.00011 0.00047 1.95662 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95615 0.00004 0.00036 0.00011 0.00047 1.95662 D5 -1.95615 -0.00004 -0.00036 -0.00011 -0.00047 -1.95662 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95615 -0.00004 -0.00036 -0.00011 -0.00047 -1.95662 D8 1.95615 0.00004 0.00036 0.00011 0.00047 1.95662 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95615 0.00004 0.00036 0.00011 0.00047 1.95662 D11 -1.95615 -0.00004 -0.00036 -0.00011 -0.00047 -1.95662 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000181 0.000450 YES RMS Force 0.000082 0.000300 YES Maximum Displacement 0.003792 0.001800 NO RMS Displacement 0.001349 0.001200 NO Predicted change in Energy=-1.383448D-06 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.724300 0.000000 0.000000 2 13 0 1.724300 0.000000 0.000000 3 17 0 -2.759981 1.835139 0.000000 4 17 0 2.759981 -1.835139 0.000000 5 17 0 2.759981 1.835139 0.000000 6 17 0 -2.759981 -1.835139 0.000000 7 35 0 0.000000 0.000000 1.787539 8 35 0 0.000000 0.000000 -1.787539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448599 0.000000 3 Cl 2.107219 4.845257 0.000000 4 Cl 4.845257 2.107219 6.628796 0.000000 5 Cl 4.845257 2.107219 5.519963 3.670279 0.000000 6 Cl 2.107219 4.845257 3.670279 5.519963 6.628796 7 Br 2.483647 2.483647 3.765704 3.765704 3.765704 8 Br 2.483647 2.483647 3.765704 3.765704 3.765704 6 7 8 6 Cl 0.000000 7 Br 3.765704 0.000000 8 Br 3.765704 3.575077 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.724300 0.000000 0.000000 2 13 0 1.724300 0.000000 0.000000 3 17 0 -2.759981 1.835139 0.000000 4 17 0 2.759981 -1.835139 0.000000 5 17 0 2.759981 1.835139 0.000000 6 17 0 -2.759981 -1.835139 0.000000 7 35 0 0.000000 0.000000 1.787539 8 35 0 0.000000 0.000000 -1.787539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5181259 0.2978060 0.2920795 Basis read from rwf: (5D, 7F) Pseudo-potential data read from rwf file. There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3389354198 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.10D-02 NBF= 19 10 8 5 3 10 12 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 8 5 3 10 12 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_br_bridge_of_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (AG) (B1G) (B1G) (B1G) (B1G) (B1G) (B1G) (B2G) (B2G) (B2G) (B2G) (B2G) (B3G) (B3G) (B3G) (AU) (AU) (B1U) (B1U) (B1U) (B1U) (B1U) (B1U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B2U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) (B3U) Keep R1 ints in memory in symmetry-blocked form, NReq=7337147. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -571.432823503 A.U. after 7 cycles NFock= 7 Conv=0.17D-08 -V/T= 2.1100 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Calling FoFJK, ICntrl= 2127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000003375 0.000000000 0.000000000 2 13 -0.000003375 0.000000000 0.000000000 3 17 -0.000002282 -0.000043269 0.000000000 4 17 0.000002282 0.000043269 0.000000000 5 17 0.000002282 -0.000043269 0.000000000 6 17 -0.000002282 0.000043269 0.000000000 7 35 0.000000000 0.000000000 -0.000007294 8 35 0.000000000 0.000000000 0.000007294 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043269 RMS 0.000017840 GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Using GEDIIS/GDIIS optimizer. FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. Internal Forces: Max 0.000044681 RMS 0.000020168 Search for a local minimum. Step number 12 out of a maximum of 44 All quantities printed in internal units (Hartrees-Bohrs-Radians) Mixed Optimization -- En-DIIS/RFO-DIIS Swapping is turned off. Update second derivatives using D2CorX and points 7 8 9 10 11 12 DE= -1.47D-06 DEPred=-1.38D-06 R= 1.06D+00 TightC=F SS= 1.41D+00 RLast= 6.32D-03 DXNew= 1.6311D+00 1.8947D-02 Trust test= 1.06D+00 RLast= 6.32D-03 DXMaxT set to 9.70D-01 ITU= 1 1 1 1 1 1 0 0 0 0 1 0 Eigenvalues --- 0.06184 0.10160 0.14583 0.17088 0.17088 Eigenvalues --- 0.17088 0.18492 0.18584 0.20374 0.20374 Eigenvalues --- 0.20374 0.20374 0.21371 0.21672 0.22733 Eigenvalues --- 5.33520 5.51390 5.95860 En-DIIS/RFO-DIIS IScMMF= 0 using points: 12 11 10 RFO step: Lambda=-3.13819469D-08. DidBck=F Rises=F RFO-DIIS coefs: 1.26874 -0.41216 0.14342 Iteration 1 RMS(Cart)= 0.00018487 RMS(Int)= 0.00000005 Iteration 2 RMS(Cart)= 0.00000002 RMS(Int)= 0.00000004 ClnCor: largest displacement from symmetrization is 5.33D-13 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98207 -0.00004 -0.00023 0.00002 -0.00021 3.98186 R2 3.98207 -0.00004 -0.00023 0.00002 -0.00021 3.98186 R3 4.69341 0.00000 -0.00013 0.00003 -0.00010 4.69331 R4 4.69341 0.00000 -0.00013 0.00003 -0.00010 4.69331 R5 3.98207 -0.00004 -0.00023 0.00002 -0.00021 3.98186 R6 3.98207 -0.00004 -0.00023 0.00002 -0.00021 3.98186 R7 4.69341 0.00000 -0.00013 0.00003 -0.00010 4.69331 R8 4.69341 0.00000 -0.00013 0.00003 -0.00010 4.69331 A1 2.11399 -0.00004 -0.00008 -0.00019 -0.00027 2.11372 A2 1.91901 0.00002 0.00003 0.00006 0.00009 1.91910 A3 1.91901 0.00002 0.00003 0.00006 0.00009 1.91910 A4 1.91901 0.00002 0.00003 0.00006 0.00009 1.91910 A5 1.91901 0.00002 0.00003 0.00006 0.00009 1.91910 A6 1.60681 -0.00001 -0.00001 0.00001 0.00000 1.60681 A7 2.11399 -0.00004 -0.00008 -0.00019 -0.00027 2.11372 A8 1.91901 0.00002 0.00003 0.00006 0.00009 1.91910 A9 1.91901 0.00002 0.00003 0.00006 0.00009 1.91910 A10 1.91901 0.00002 0.00003 0.00006 0.00009 1.91910 A11 1.91901 0.00002 0.00003 0.00006 0.00009 1.91910 A12 1.60681 -0.00001 -0.00001 0.00001 0.00000 1.60681 A13 1.53479 0.00001 0.00001 -0.00001 0.00000 1.53479 A14 1.53479 0.00001 0.00001 -0.00001 0.00000 1.53479 D1 -1.95662 -0.00002 -0.00003 -0.00008 -0.00011 -1.95673 D2 1.95662 0.00002 0.00003 0.00008 0.00011 1.95673 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95662 0.00002 0.00003 0.00008 0.00011 1.95673 D5 -1.95662 -0.00002 -0.00003 -0.00008 -0.00011 -1.95673 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95662 -0.00002 -0.00003 -0.00008 -0.00011 -1.95673 D8 1.95662 0.00002 0.00003 0.00008 0.00011 1.95673 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95662 0.00002 0.00003 0.00008 0.00011 1.95673 D11 -1.95662 -0.00002 -0.00003 -0.00008 -0.00011 -1.95673 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.000447 0.001800 YES RMS Displacement 0.000185 0.001200 YES Predicted change in Energy=-3.552211D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1072 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1072 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4836 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4836 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1072 -DE/DX = 0.0 ! ! R6 R(2,5) 2.1072 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4836 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4836 -DE/DX = 0.0 ! ! A1 A(3,1,6) 121.1226 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.9515 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.9515 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9515 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.9515 -DE/DX = 0.0 ! ! A6 A(7,1,8) 92.0633 -DE/DX = 0.0 ! ! A7 A(4,2,5) 121.1226 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.9515 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.9515 -DE/DX = 0.0 ! ! A10 A(5,2,7) 109.9515 -DE/DX = 0.0 ! ! A11 A(5,2,8) 109.9515 -DE/DX = 0.0 ! ! A12 A(7,2,8) 92.0633 -DE/DX = 0.0 ! ! A13 A(1,7,2) 87.9367 -DE/DX = 0.0 ! ! A14 A(1,8,2) 87.9367 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) -112.1062 -DE/DX = 0.0 ! ! D2 D(6,1,7,2) 112.1062 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 112.1062 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) -112.1062 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) -112.1062 -DE/DX = 0.0 ! ! D8 D(5,2,7,1) 112.1062 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) 112.1062 -DE/DX = 0.0 ! ! D11 D(5,2,8,1) -112.1062 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.724300 0.000000 0.000000 2 13 0 1.724300 0.000000 0.000000 3 17 0 -2.759981 1.835139 0.000000 4 17 0 2.759981 -1.835139 0.000000 5 17 0 2.759981 1.835139 0.000000 6 17 0 -2.759981 -1.835139 0.000000 7 35 0 0.000000 0.000000 1.787539 8 35 0 0.000000 0.000000 -1.787539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448599 0.000000 3 Cl 2.107219 4.845257 0.000000 4 Cl 4.845257 2.107219 6.628796 0.000000 5 Cl 4.845257 2.107219 5.519963 3.670279 0.000000 6 Cl 2.107219 4.845257 3.670279 5.519963 6.628796 7 Br 2.483647 2.483647 3.765704 3.765704 3.765704 8 Br 2.483647 2.483647 3.765704 3.765704 3.765704 6 7 8 6 Cl 0.000000 7 Br 3.765704 0.000000 8 Br 3.765704 3.575077 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.724300 0.000000 0.000000 2 13 0 1.724300 0.000000 0.000000 3 17 0 -2.759981 1.835139 0.000000 4 17 0 2.759981 -1.835139 0.000000 5 17 0 2.759981 1.835139 0.000000 6 17 0 -2.759981 -1.835139 0.000000 7 35 0 0.000000 0.000000 1.787539 8 35 0 0.000000 0.000000 -1.787539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5181259 0.2978060 0.2920795 ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B3G) (AU) (AG) (B2G) (B1U) (B3U) (B2U) (B1G) (B3U) (B3G) (AG) (B1U) (B2U) (B2G) (B3U) (AU) (B3G) (B1G) (AG) (B2U) (B3U) (B1G) (B2U) (B1U) (AG) (B2G) (B3U) (B2U) (AG) (B1G) (B3U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -56.16743 -56.16742 -4.25844 -4.25843 -2.81206 Alpha occ. eigenvalues -- -2.81206 -2.81152 -2.81151 -2.80995 -2.80994 Alpha occ. eigenvalues -- -0.86077 -0.84227 -0.83334 -0.83271 -0.83077 Alpha occ. eigenvalues -- -0.83063 -0.49733 -0.48959 -0.43883 -0.42903 Alpha occ. eigenvalues -- -0.42056 -0.40779 -0.40653 -0.38836 -0.37749 Alpha occ. eigenvalues -- -0.37537 -0.36302 -0.36206 -0.35983 -0.35343 Alpha occ. eigenvalues -- -0.35218 -0.34687 -0.34347 -0.34017 Alpha virt. eigenvalues -- -0.07822 -0.07195 -0.03380 0.01391 0.01402 Alpha virt. eigenvalues -- 0.02456 0.02621 0.04417 0.09164 0.11482 Alpha virt. eigenvalues -- 0.14300 0.14548 0.16914 0.17980 0.19299 Alpha virt. eigenvalues -- 0.21626 0.33101 0.36665 0.37957 0.43345 Alpha virt. eigenvalues -- 0.44401 0.44642 0.45158 0.47221 0.48043 Alpha virt. eigenvalues -- 0.48246 0.51755 0.52532 0.56398 0.59031 Alpha virt. eigenvalues -- 0.60480 0.64121 0.68810 0.70573 0.71757 Alpha virt. eigenvalues -- 0.72301 0.72805 0.73480 0.76528 0.77228 Alpha virt. eigenvalues -- 0.79418 0.80563 0.80800 0.90256 7.97061 Alpha virt. eigenvalues -- 8.22221 9.28452 9.31274 19.00896 19.75554 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B3U)--O (AG)--O (B3U)--O (B1U)--O Eigenvalues -- -56.16743 -56.16742 -4.25844 -4.25843 -2.81206 1 1 Al 1S 0.70514 0.70514 -0.18553 -0.18554 0.00000 2 2S 0.00774 0.00775 0.72594 0.72600 0.00000 3 2PX 0.00001 -0.00001 0.00301 0.00306 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.70179 6 3S -0.00286 -0.00261 0.01979 0.01958 0.00000 7 3PX 0.00002 0.00026 0.00037 -0.00042 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02226 10 4S 0.00066 0.00035 -0.00507 -0.00797 0.00000 11 4PX 0.00011 0.00007 -0.00049 -0.00244 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00608 14 5D 0 0.00019 0.00013 -0.00076 -0.00057 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00172 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00007 0.00015 -0.00028 -0.00047 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Al 1S 0.70514 -0.70514 -0.18553 0.18554 0.00000 20 2S 0.00774 -0.00775 0.72594 -0.72600 0.00000 21 2PX -0.00001 -0.00001 -0.00301 0.00306 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.70179 24 3S -0.00286 0.00261 0.01979 -0.01958 0.00000 25 3PX -0.00002 0.00026 -0.00037 -0.00042 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.02226 28 4S 0.00066 -0.00035 -0.00507 0.00797 0.00000 29 4PX -0.00011 0.00007 0.00049 -0.00244 0.00000 30 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00608 32 5D 0 0.00019 -0.00013 -0.00076 0.00057 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00172 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00007 -0.00015 -0.00028 0.00047 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S -0.00011 -0.00019 0.00016 0.00022 0.00000 38 2S 0.00045 0.00063 -0.00112 -0.00118 0.00000 39 3PX 0.00003 0.00000 0.00001 0.00001 0.00000 40 3PY 0.00001 0.00002 -0.00023 -0.00026 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 42 4PX 0.00018 0.00024 -0.00066 -0.00052 0.00000 43 4PY -0.00044 -0.00049 0.00164 0.00175 0.00000 44 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 45 4 Cl 1S -0.00011 0.00019 0.00016 -0.00022 0.00000 46 2S 0.00045 -0.00063 -0.00112 0.00118 0.00000 47 3PX -0.00003 0.00000 -0.00001 0.00001 0.00000 48 3PY -0.00001 0.00002 0.00023 -0.00026 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 50 4PX -0.00018 0.00024 0.00066 -0.00052 0.00000 51 4PY 0.00044 -0.00049 -0.00164 0.00175 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 53 5 Cl 1S -0.00011 0.00019 0.00016 -0.00022 0.00000 54 2S 0.00045 -0.00063 -0.00112 0.00118 0.00000 55 3PX -0.00003 0.00000 -0.00001 0.00001 0.00000 56 3PY 0.00001 -0.00002 -0.00023 0.00026 0.00000 57 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 58 4PX -0.00018 0.00024 0.00066 -0.00052 0.00000 59 4PY -0.00044 0.00049 0.00164 -0.00175 0.00000 60 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 61 6 Cl 1S -0.00011 -0.00019 0.00016 0.00022 0.00000 62 2S 0.00045 0.00063 -0.00112 -0.00118 0.00000 63 3PX 0.00003 0.00000 0.00001 0.00001 0.00000 64 3PY -0.00001 -0.00002 0.00023 0.00026 0.00000 65 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 66 4PX 0.00018 0.00024 -0.00066 -0.00052 0.00000 67 4PY 0.00044 0.00049 -0.00164 -0.00175 0.00000 68 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 69 7 Br 1S -0.00009 0.00000 -0.00008 0.00000 -0.00004 70 2S 0.00024 0.00000 -0.00040 0.00000 -0.00061 71 3PX 0.00000 0.00005 0.00000 0.00019 0.00000 72 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 73 3PZ 0.00007 0.00000 -0.00027 0.00000 -0.00021 74 4PX 0.00000 -0.00042 0.00000 0.00048 0.00000 75 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 76 4PZ -0.00048 0.00000 0.00208 0.00000 0.00294 77 8 Br 1S -0.00009 0.00000 -0.00008 0.00000 0.00004 78 2S 0.00024 0.00000 -0.00040 0.00000 0.00061 79 3PX 0.00000 0.00005 0.00000 0.00019 0.00000 80 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 81 3PZ -0.00007 0.00000 0.00027 0.00000 -0.00021 82 4PX 0.00000 -0.00042 0.00000 0.00048 0.00000 83 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 84 4PZ 0.00048 0.00000 -0.00208 0.00000 0.00294 6 7 8 9 10 (B2G)--O (B3U)--O (AG)--O (B1G)--O (B2U)--O Eigenvalues -- -2.81206 -2.81152 -2.81151 -2.80995 -2.80994 1 1 Al 1S 0.00000 0.00080 0.00081 0.00000 0.00000 2 2S 0.00000 -0.00325 -0.00313 0.00000 0.00000 3 2PX 0.00000 0.70142 0.70147 0.00000 0.00000 4 2PY 0.00000 0.00000 0.00000 0.70121 0.70126 5 2PZ 0.70182 0.00000 0.00000 0.00000 0.00000 6 3S 0.00000 -0.00042 0.00075 0.00000 0.00000 7 3PX 0.00000 0.02363 0.02448 0.00000 0.00000 8 3PY 0.00000 0.00000 0.00000 0.02591 0.02549 9 3PZ 0.02182 0.00000 0.00000 0.00000 0.00000 10 4S 0.00000 -0.00361 -0.00040 0.00000 0.00000 11 4PX 0.00000 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0.88262 56 3PY 0.82687 57 3PZ 0.90665 58 4PX 0.88577 59 4PY 0.74434 60 4PZ 0.97457 61 6 Cl 1S 1.16589 62 2S 0.77382 63 3PX 0.88262 64 3PY 0.82687 65 3PZ 0.90665 66 4PX 0.88577 67 4PY 0.74434 68 4PZ 0.97457 69 7 Br 1S 0.48304 70 2S 1.48867 71 3PX 0.88769 72 3PY 1.01386 73 3PZ 0.90895 74 4PX 0.68756 75 4PY 0.91008 76 4PZ 0.73244 77 8 Br 1S 0.48304 78 2S 1.48867 79 3PX 0.88769 80 3PY 1.01386 81 3PZ 0.90895 82 4PX 0.68756 83 4PY 0.91008 84 4PZ 0.73244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.338556 -0.047274 0.429169 -0.003337 -0.003337 0.429169 2 Al -0.047274 11.338556 -0.003337 0.429169 0.429169 -0.003337 3 Cl 0.429169 -0.003337 6.775592 0.000000 0.000006 -0.011143 4 Cl -0.003337 0.429169 0.000000 6.775592 -0.011143 0.000006 5 Cl -0.003337 0.429169 0.000006 -0.011143 6.775592 0.000000 6 Cl 0.429169 -0.003337 -0.011143 0.000006 0.000000 6.775592 7 Br 0.211855 0.211855 -0.014878 -0.014878 -0.014878 -0.014878 8 Br 0.211855 0.211855 -0.014878 -0.014878 -0.014878 -0.014878 7 8 1 Al 0.211855 0.211855 2 Al 0.211855 0.211855 3 Cl -0.014878 -0.014878 4 Cl -0.014878 -0.014878 5 Cl -0.014878 -0.014878 6 Cl -0.014878 -0.014878 7 Br 6.794880 -0.046789 8 Br -0.046789 6.794880 Mulliken charges: 1 1 Al 0.433346 2 Al 0.433346 3 Cl -0.160530 4 Cl -0.160530 5 Cl -0.160530 6 Cl -0.160530 7 Br -0.112287 8 Br -0.112287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.433346 2 Al 0.433346 3 Cl -0.160530 4 Cl -0.160530 5 Cl -0.160530 6 Cl -0.160530 7 Br -0.112287 8 Br -0.112287 Electronic spatial extent (au): = 1781.1991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.7637 YY= -114.9619 ZZ= -100.4757 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0299 YY= -4.2282 ZZ= 10.2580 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2917.0958 YYYY= -1126.9437 ZZZZ= -701.9228 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -722.7135 XXZZ= -557.0048 YYZZ= -306.9217 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.283389354198D+02 E-N=-1.983463003006D+03 KE= 5.148242400148D+02 Symmetry AG KE= 2.069751093317D+02 Symmetry B1G KE= 2.453911520490D+01 Symmetry B2G KE= 2.275625233396D+01 Symmetry B3G KE= 3.080749352791D+00 Symmetry AU KE= 1.734910295451D+00 Symmetry B1U KE= 2.374243756185D+01 Symmetry B2U KE= 2.580081037294D+01 Symmetry B3U KE= 2.061948555612D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -56.167428 79.224319 2 (B3U)--O -56.167421 79.225084 3 (AG)--O -4.258435 10.836822 4 (B3U)--O -4.258430 10.838203 5 (B1U)--O -2.812062 9.814022 6 (B2G)--O -2.812062 9.814732 7 (B3U)--O -2.811520 9.805224 8 (AG)--O -2.811514 9.806410 9 (B1G)--O -2.809947 9.799757 10 (B2U)--O -2.809938 9.800922 11 (AG)--O -0.860770 0.494237 12 (B3U)--O -0.842272 0.585320 13 (AG)--O -0.833340 0.557542 14 (B1U)--O -0.832715 0.484709 15 (B2U)--O -0.830765 0.586687 16 (B1G)--O -0.830630 0.588410 17 (B3U)--O -0.497328 0.926881 18 (AG)--O -0.489590 0.859187 19 (B2G)--O -0.438827 0.705995 20 (AG)--O -0.429031 0.885709 21 (B2U)--O -0.420564 0.843287 22 (B3U)--O -0.407792 0.878485 23 (B1G)--O -0.406534 0.993295 24 (B1U)--O -0.388358 0.768496 25 (B3G)--O -0.377491 0.679729 26 (B2U)--O -0.375370 0.784751 27 (AG)--O -0.363025 0.823328 28 (B1U)--O -0.362058 0.803991 29 (B3U)--O -0.359828 0.838230 30 (AU)--O -0.353432 0.867455 31 (B2G)--O -0.352179 0.857399 32 (B1G)--O -0.346865 0.888095 33 (B3G)--O -0.343468 0.860645 34 (B2U)--O -0.340168 0.884757 35 (AG)--V -0.078224 1.301490 36 (B3U)--V -0.071952 1.671254 37 (B1U)--V -0.033798 1.020746 38 (B3U)--V 0.013910 0.847301 39 (AG)--V 0.014023 0.936795 40 (B2U)--V 0.024562 0.748071 41 (B2G)--V 0.026214 1.213645 42 (B1G)--V 0.044173 0.839361 43 (AG)--V 0.091644 0.911918 44 (B2G)--V 0.114816 0.883826 45 (B3U)--V 0.142996 1.284563 46 (B1U)--V 0.145478 1.062350 47 (B2U)--V 0.169142 1.412071 48 (AG)--V 0.179803 1.277711 49 (B1G)--V 0.192988 1.330223 50 (B3U)--V 0.216260 0.715610 51 (AG)--V 0.331011 1.215684 52 (B3G)--V 0.366655 1.262393 53 (AU)--V 0.379566 1.256897 54 (AG)--V 0.433453 1.188167 55 (B2G)--V 0.444014 1.234725 56 (B1U)--V 0.446422 1.238715 57 (B3U)--V 0.451581 1.199093 58 (B2U)--V 0.472207 1.362742 59 (B1G)--V 0.480426 1.419964 60 (B3U)--V 0.482455 1.360502 61 (B3G)--V 0.517549 1.214082 62 (AG)--V 0.525316 1.328943 63 (B1U)--V 0.563984 1.395174 64 (B2U)--V 0.590312 1.327753 65 (B2G)--V 0.604795 1.339024 66 (B3U)--V 0.641207 1.380820 67 (AU)--V 0.688099 1.608894 68 (B3G)--V 0.705733 1.629457 69 (B1G)--V 0.717569 1.659856 70 (AG)--V 0.723007 1.723665 71 (B2U)--V 0.728051 1.680538 72 (B3U)--V 0.734797 1.761429 73 (B1G)--V 0.765277 1.857141 74 (B2U)--V 0.772277 1.835962 75 (B1U)--V 0.794181 1.692380 76 (AG)--V 0.805631 1.740675 77 (B2G)--V 0.808001 1.694488 78 (B3U)--V 0.902555 1.748948 79 (B2U)--V 7.970607 2.870795 80 (AG)--V 8.222207 2.959947 81 (B1G)--V 9.284523 3.151485 82 (B3U)--V 9.312739 3.222249 83 (B1U)--V 19.008960 4.368439 84 (AG)--V 19.755541 4.447798 Total kinetic energy from orbitals= 5.148242400148D+02 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BRIDGE 1 Storage needed: 21588 in NPA, 28558 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.51946 2 Al 1 S Cor( 2S) 1.99964 -4.87421 3 Al 1 S Val( 3S) 0.66227 -0.23605 4 Al 1 S Ryd( 4S) 0.00163 0.23270 5 Al 1 px Cor( 2p) 1.99993 -2.80873 6 Al 1 px Val( 3p) 0.33965 -0.02499 7 Al 1 px Ryd( 4p) 0.00645 0.22495 8 Al 1 py Cor( 2p) 1.99996 -2.80564 9 Al 1 py Val( 3p) 0.33350 0.05109 10 Al 1 py Ryd( 4p) 0.00929 0.23485 11 Al 1 pz Cor( 2p) 1.99993 -2.81032 12 Al 1 pz Val( 3p) 0.33542 -0.06429 13 Al 1 pz Ryd( 4p) 0.00671 0.17813 14 Al 1 dxy Ryd( 3d) 0.01471 0.60042 15 Al 1 dxz Ryd( 3d) 0.01215 0.52599 16 Al 1 dyz Ryd( 3d) 0.00924 0.40859 17 Al 1 dx2y2 Ryd( 3d) 0.01532 0.48898 18 Al 1 dz2 Ryd( 3d) 0.00584 0.51163 19 Al 2 S Cor( 1S) 2.00000 -55.51946 20 Al 2 S Cor( 2S) 1.99964 -4.87421 21 Al 2 S Val( 3S) 0.66227 -0.23605 22 Al 2 S Ryd( 4S) 0.00163 0.23270 23 Al 2 px Cor( 2p) 1.99993 -2.80873 24 Al 2 px Val( 3p) 0.33965 -0.02499 25 Al 2 px Ryd( 4p) 0.00645 0.22495 26 Al 2 py Cor( 2p) 1.99996 -2.80564 27 Al 2 py Val( 3p) 0.33350 0.05109 28 Al 2 py Ryd( 4p) 0.00929 0.23485 29 Al 2 pz Cor( 2p) 1.99993 -2.81032 30 Al 2 pz Val( 3p) 0.33542 -0.06429 31 Al 2 pz Ryd( 4p) 0.00671 0.17813 32 Al 2 dxy Ryd( 3d) 0.01471 0.60042 33 Al 2 dxz Ryd( 3d) 0.01215 0.52599 34 Al 2 dyz Ryd( 3d) 0.00924 0.40859 35 Al 2 dx2y2 Ryd( 3d) 0.01532 0.48898 36 Al 2 dz2 Ryd( 3d) 0.00584 0.51163 37 Cl 3 S Val( 3S) 1.88694 -0.75757 38 Cl 3 S Ryd( 4S) 0.00036 8.14714 39 Cl 3 px Val( 3p) 1.87602 -0.34825 40 Cl 3 px Ryd( 4p) 0.00025 0.86174 41 Cl 3 py Val( 3p) 1.78608 -0.36463 42 Cl 3 py Ryd( 4p) 0.00060 0.88361 43 Cl 3 pz Val( 3p) 1.91887 -0.34273 44 Cl 3 pz Ryd( 4p) 0.00026 0.73053 45 Cl 4 S Val( 3S) 1.88694 -0.75757 46 Cl 4 S Ryd( 4S) 0.00036 8.14714 47 Cl 4 px Val( 3p) 1.87602 -0.34825 48 Cl 4 px Ryd( 4p) 0.00025 0.86174 49 Cl 4 py Val( 3p) 1.78608 -0.36463 50 Cl 4 py Ryd( 4p) 0.00060 0.88361 51 Cl 4 pz Val( 3p) 1.91887 -0.34273 52 Cl 4 pz Ryd( 4p) 0.00026 0.73053 53 Cl 5 S Val( 3S) 1.88694 -0.75757 54 Cl 5 S Ryd( 4S) 0.00036 8.14714 55 Cl 5 px Val( 3p) 1.87602 -0.34825 56 Cl 5 px Ryd( 4p) 0.00025 0.86174 57 Cl 5 py Val( 3p) 1.78608 -0.36463 58 Cl 5 py Ryd( 4p) 0.00060 0.88361 59 Cl 5 pz Val( 3p) 1.91887 -0.34273 60 Cl 5 pz Ryd( 4p) 0.00026 0.73053 61 Cl 6 S Val( 3S) 1.88694 -0.75757 62 Cl 6 S Ryd( 4S) 0.00036 8.14714 63 Cl 6 px Val( 3p) 1.87602 -0.34825 64 Cl 6 px Ryd( 4p) 0.00025 0.86174 65 Cl 6 py Val( 3p) 1.78608 -0.36463 66 Cl 6 py Ryd( 4p) 0.00060 0.88361 67 Cl 6 pz Val( 3p) 1.91887 -0.34273 68 Cl 6 pz Ryd( 4p) 0.00026 0.73053 69 Br 7 S Val( 4S) 1.86647 -0.76088 70 Br 7 S Ryd( 5S) 0.00022 18.99794 71 Br 7 px Val( 4p) 1.70596 -0.37553 72 Br 7 px Ryd( 5p) 0.00015 0.70226 73 Br 7 py Val( 4p) 1.94604 -0.36124 74 Br 7 py Ryd( 5p) 0.00026 0.56293 75 Br 7 pz Val( 4p) 1.79023 -0.38259 76 Br 7 pz Ryd( 5p) 0.00020 0.59458 77 Br 8 S Val( 4S) 1.86647 -0.76088 78 Br 8 S Ryd( 5S) 0.00022 18.99794 79 Br 8 px Val( 4p) 1.70596 -0.37553 80 Br 8 px Ryd( 5p) 0.00015 0.70226 81 Br 8 py Val( 4p) 1.94604 -0.36124 82 Br 8 py Ryd( 5p) 0.00026 0.56293 83 Br 8 pz Val( 4p) 1.79023 -0.38259 84 Br 8 pz Ryd( 5p) 0.00020 0.59458 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.24834 9.99947 1.67084 0.08135 11.75166 Al 2 1.24834 9.99947 1.67084 0.08135 11.75166 Cl 3 -0.46941 10.00000 7.46792 0.00148 17.46941 Cl 4 -0.46941 10.00000 7.46792 0.00148 17.46941 Cl 5 -0.46941 10.00000 7.46792 0.00148 17.46941 Cl 6 -0.46941 10.00000 7.46792 0.00148 17.46941 Br 7 -0.30953 28.00000 7.30869 0.00083 35.30953 Br 8 -0.30953 28.00000 7.30869 0.00083 35.30953 ======================================================================= * Total * 0.00000 115.99895 47.83076 0.17030 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99895 ( 99.9947% of 20) Valence 47.83076 ( 99.6474% of 48) Natural Minimal Basis 163.82970 ( 99.8962% of 164) Natural Rydberg Basis 0.17030 ( 0.1038% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Al 2 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Cl 3 [core]3S( 1.89)3p( 5.58) Cl 4 [core]3S( 1.89)3p( 5.58) Cl 5 [core]3S( 1.89)3p( 5.58) Cl 6 [core]3S( 1.89)3p( 5.58) Br 7 [core]4S( 1.87)4p( 5.44) Br 8 [core]4S( 1.87)4p( 5.44) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.87233 1.12767 10 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99893 ( 99.995% of 20) Valence Lewis 46.87340 ( 97.653% of 48) ================== ============================ Total Lewis 162.87233 ( 99.312% of 164) ----------------------------------------------------- Valence non-Lewis 0.92786 ( 0.566% of 164) Rydberg non-Lewis 0.19981 ( 0.122% of 164) ================== ============================ Total non-Lewis 1.12767 ( 0.688% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97352) BD ( 1)Al 1 -Cl 3 ( 17.37%) 0.4168*Al 1 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 0.0000 0.0000 -0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 3 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 0.4290 0.0077 -0.7338 -0.0173 0.0000 0.0000 2. (1.97352) BD ( 1)Al 1 -Cl 6 ( 17.37%) 0.4168*Al 1 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0000 0.0000 0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 0.4290 0.0077 0.7338 0.0173 0.0000 0.0000 3. (1.95992) BD ( 1)Al 1 -Br 7 ( 14.73%) 0.3838*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4459 -0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 -0.0002 -0.6893 -0.0593 0.0000 -0.1461 0.0000 -0.0832 -0.0531 ( 85.27%) 0.9234*Br 7 s( 18.70%)p 4.35( 81.30%) -0.4324 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5594 0.0056 4. (1.95992) BD ( 1)Al 1 -Br 8 ( 14.73%) 0.3838*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4459 -0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 0.0002 0.6893 0.0593 0.0000 0.1461 0.0000 -0.0832 -0.0531 ( 85.27%) 0.9234*Br 8 s( 18.70%)p 4.35( 81.30%) -0.4324 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5594 -0.0056 5. (1.97352) BD ( 1)Al 2 -Cl 4 ( 17.37%) 0.4168*Al 2 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0000 0.0000 -0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 4 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4290 -0.0077 0.7338 0.0173 0.0000 0.0000 6. (1.97352) BD ( 1)Al 2 -Cl 5 ( 17.37%) 0.4168*Al 2 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 0.6928 0.0523 0.0000 0.0000 0.0000 0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 5 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4290 -0.0077 -0.7338 -0.0173 0.0000 0.0000 7. (1.95992) BD ( 1)Al 2 -Br 7 ( 14.73%) 0.3838*Al 2 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 0.0002 0.6893 0.0593 0.0000 -0.1461 0.0000 0.0832 0.0531 ( 85.27%) 0.9234*Br 7 s( 18.70%)p 4.35( 81.30%) 0.4324 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5594 -0.0056 8. (1.95992) BD ( 1)Al 2 -Br 8 ( 14.73%) 0.3838*Al 2 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 -0.0002 -0.6893 -0.0593 0.0000 0.1461 0.0000 0.0832 0.0531 ( 85.27%) 0.9234*Br 8 s( 18.70%)p 4.35( 81.30%) 0.4324 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5594 0.0056 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99964) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99964) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (1.97942) LP ( 1)Cl 3 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 -0.2399 -0.0015 0.4693 0.0031 0.0000 0.0000 20. (1.92433) LP ( 2)Cl 3 s( 0.06%)p99.99( 99.94%) 0.0253 -0.0001 -0.8708 0.0058 -0.4910 0.0032 0.0000 0.0000 21. (1.91902) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0088 22. (1.97942) LP ( 1)Cl 4 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2399 0.0015 -0.4693 -0.0031 0.0000 0.0000 23. (1.92433) LP ( 2)Cl 4 s( 0.06%)p99.99( 99.94%) 0.0253 -0.0001 0.8708 -0.0058 0.4910 -0.0032 0.0000 0.0000 24. (1.91902) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0088 25. (1.97942) LP ( 1)Cl 5 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2399 0.0015 0.4693 0.0031 0.0000 0.0000 26. (1.92433) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.94%) 0.0253 -0.0001 0.8708 -0.0058 -0.4910 0.0032 0.0000 0.0000 27. (1.91902) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0088 28. (1.97942) LP ( 1)Cl 6 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 -0.2399 -0.0015 -0.4693 -0.0031 0.0000 0.0000 29. (1.92433) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.94%) 0.0253 -0.0001 -0.8708 0.0058 0.4910 -0.0032 0.0000 0.0000 30. (1.91902) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0088 31. (1.97821) LP ( 1)Br 7 s( 62.60%)p 0.60( 37.40%) 0.7912 0.0035 0.0000 0.0000 0.0000 0.0000 0.6116 -0.0008 32. (1.94605) LP ( 2)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 0.0000 0.0000 33. (1.97821) LP ( 1)Br 8 s( 62.60%)p 0.60( 37.40%) 0.7912 0.0035 0.0000 0.0000 0.0000 0.0000 -0.6116 0.0008 34. (1.94605) LP ( 2)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 0.0000 0.0000 35. (0.02767) RY*( 1)Al 1 s( 0.14%)p99.99( 25.29%)d99.99( 74.57%) 0.0000 0.0000 0.0374 0.0045 0.0000 -0.2055 0.4590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8085 0.3034 36. (0.02510) RY*( 2)Al 1 s( 0.00%)p 1.00( 30.27%)d 2.30( 69.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2204 0.5041 0.0000 0.8351 0.0000 0.0000 0.0000 37. (0.02237) RY*( 3)Al 1 s( 0.00%)p 1.00( 36.13%)d 1.77( 63.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1946 -0.5687 0.0000 0.0000 0.0000 0.7992 0.0000 0.0000 0.0000 0.0000 38. (0.00924) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 39. (0.00442) RY*( 5)Al 1 s( 0.00%)p 1.00( 67.33%)d 0.49( 32.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8192 0.0000 0.0000 0.0000 0.5716 0.0000 0.0000 0.0000 0.0000 40. (0.00377) RY*( 6)Al 1 s( 9.79%)p 2.11( 20.61%)d 7.11( 69.60%) 0.0000 0.0000 0.0159 0.3125 0.0000 -0.0293 0.4530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5138 0.6573 41. (0.00263) RY*( 7)Al 1 s( 0.00%)p 1.00( 74.00%)d 0.35( 26.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0342 0.8596 0.0000 -0.5099 0.0000 0.0000 0.0000 42. (0.00205) RY*( 8)Al 1 s( 4.40%)p11.06( 48.67%)d10.67( 46.93%) 0.0000 0.0000 -0.0182 0.2090 0.0000 0.0633 0.6948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1259 -0.6734 43. (0.00104) RY*( 9)Al 1 s( 85.76%)p 0.12( 9.98%)d 0.05( 4.26%) 0.0000 0.0000 -0.0057 0.9261 0.0000 -0.0374 -0.3136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1920 -0.0755 44. (0.02767) RY*( 1)Al 2 s( 0.14%)p99.99( 25.29%)d99.99( 74.57%) 0.0000 0.0000 0.0374 0.0045 0.0000 0.2055 -0.4590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8085 0.3034 45. (0.02510) RY*( 2)Al 2 s( 0.00%)p 1.00( 30.27%)d 2.30( 69.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2204 -0.5041 0.0000 0.8351 0.0000 0.0000 0.0000 46. (0.02237) RY*( 3)Al 2 s( 0.00%)p 1.00( 36.13%)d 1.77( 63.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1946 0.5687 0.0000 0.0000 0.0000 0.7992 0.0000 0.0000 0.0000 0.0000 47. (0.00924) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 48. (0.00442) RY*( 5)Al 2 s( 0.00%)p 1.00( 67.33%)d 0.49( 32.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8192 0.0000 0.0000 0.0000 -0.5716 0.0000 0.0000 0.0000 0.0000 49. (0.00377) RY*( 6)Al 2 s( 9.79%)p 2.11( 20.61%)d 7.11( 69.60%) 0.0000 0.0000 0.0159 0.3125 0.0000 0.0293 -0.4530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5138 0.6573 50. (0.00263) RY*( 7)Al 2 s( 0.00%)p 1.00( 74.00%)d 0.35( 26.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0342 0.8596 0.0000 0.5099 0.0000 0.0000 0.0000 51. (0.00205) RY*( 8)Al 2 s( 4.40%)p11.06( 48.67%)d10.67( 46.93%) 0.0000 0.0000 -0.0182 0.2090 0.0000 -0.0633 -0.6948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1259 -0.6734 52. (0.00104) RY*( 9)Al 2 s( 85.76%)p 0.12( 9.98%)d 0.05( 4.26%) 0.0000 0.0000 -0.0057 0.9261 0.0000 0.0374 0.3136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1920 -0.0755 53. (0.00025) RY*( 1)Cl 3 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 -0.0005 -0.3981 -0.0014 0.3637 0.0000 0.0000 54. (0.00012) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 1.0000 55. (0.00007) RY*( 3)Cl 3 s( 0.42%)p99.99( 99.58%) 56. (0.00004) RY*( 4)Cl 3 s( 28.65%)p 2.49( 71.35%) 57. (0.00025) RY*( 1)Cl 4 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 0.0005 0.3981 0.0014 -0.3637 0.0000 0.0000 58. (0.00012) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 1.0000 59. (0.00007) RY*( 3)Cl 4 s( 0.42%)p99.99( 99.58%) 60. (0.00004) RY*( 4)Cl 4 s( 28.65%)p 2.49( 71.35%) 61. (0.00025) RY*( 1)Cl 5 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 0.0005 0.3981 -0.0014 0.3637 0.0000 0.0000 62. (0.00012) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 1.0000 63. (0.00007) RY*( 3)Cl 5 s( 0.42%)p99.99( 99.58%) 64. (0.00004) RY*( 4)Cl 5 s( 28.65%)p 2.49( 71.35%) 65. (0.00025) RY*( 1)Cl 6 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 -0.0005 -0.3981 0.0014 -0.3637 0.0000 0.0000 66. (0.00012) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 1.0000 67. (0.00007) RY*( 3)Cl 6 s( 0.42%)p99.99( 99.58%) 68. (0.00004) RY*( 4)Cl 6 s( 28.65%)p 2.49( 71.35%) 69. (0.00027) RY*( 1)Br 7 s( 55.66%)p 0.80( 44.34%) -0.0039 0.7460 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6659 70. (0.00025) RY*( 2)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0021 1.0000 0.0000 0.0000 71. (0.00015) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0023 1.0000 0.0000 0.0000 0.0000 0.0000 72. (0.00001) RY*( 4)Br 7 s( 44.34%)p 1.26( 55.66%) 73. (0.00027) RY*( 1)Br 8 s( 55.66%)p 0.80( 44.34%) -0.0039 0.7460 0.0000 0.0000 0.0000 0.0000 0.0001 0.6659 74. (0.00025) RY*( 2)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0021 1.0000 0.0000 0.0000 75. (0.00015) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0023 1.0000 0.0000 0.0000 0.0000 0.0000 76. (0.00001) RY*( 4)Br 8 s( 44.34%)p 1.26( 55.66%) 77. (0.08910) BD*( 1)Al 1 -Cl 3 ( 82.63%) 0.9090*Al 1 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 0.0000 0.0000 -0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 3 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 0.4290 0.0077 -0.7338 -0.0173 0.0000 0.0000 78. (0.08910) BD*( 1)Al 1 -Cl 6 ( 82.63%) 0.9090*Al 1 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0000 0.0000 0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 0.4290 0.0077 0.7338 0.0173 0.0000 0.0000 79. (0.14287) BD*( 1)Al 1 -Br 7 ( 85.27%) 0.9234*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4459 -0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 -0.0002 -0.6893 -0.0593 0.0000 -0.1461 0.0000 -0.0832 -0.0531 ( 14.73%) -0.3838*Br 7 s( 18.70%)p 4.35( 81.30%) -0.4324 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5594 0.0056 80. (0.14287) BD*( 1)Al 1 -Br 8 ( 85.27%) 0.9234*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4459 -0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 0.0002 0.6893 0.0593 0.0000 0.1461 0.0000 -0.0832 -0.0531 ( 14.73%) -0.3838*Br 8 s( 18.70%)p 4.35( 81.30%) -0.4324 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5594 -0.0056 81. (0.08910) BD*( 1)Al 2 -Cl 4 ( 82.63%) 0.9090*Al 2 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0000 0.0000 -0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 4 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4290 -0.0077 0.7338 0.0173 0.0000 0.0000 82. (0.08910) BD*( 1)Al 2 -Cl 5 ( 82.63%) 0.9090*Al 2 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 0.6928 0.0523 0.0000 0.0000 0.0000 0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 5 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4290 -0.0077 -0.7338 -0.0173 0.0000 0.0000 83. (0.14287) BD*( 1)Al 2 -Br 7 ( 85.27%) 0.9234*Al 2 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 0.0002 0.6893 0.0593 0.0000 -0.1461 0.0000 0.0832 0.0531 ( 14.73%) -0.3838*Br 7 s( 18.70%)p 4.35( 81.30%) 0.4324 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5594 -0.0056 84. (0.14287) BD*( 1)Al 2 -Br 8 ( 85.27%) 0.9234*Al 2 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 -0.0002 -0.6893 -0.0593 0.0000 0.1461 0.0000 0.0832 0.0531 ( 14.73%) -0.3838*Br 8 s( 18.70%)p 4.35( 81.30%) 0.4324 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5594 0.0056 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 90.0 119.4 90.0 121.8 2.3 -- -- -- 2. BD ( 1)Al 1 -Cl 6 90.0 240.6 90.0 238.2 2.3 -- -- -- 3. BD ( 1)Al 1 -Br 7 44.0 0.0 36.9 0.0 7.1 128.7 180.0 7.3 4. BD ( 1)Al 1 -Br 8 136.0 0.0 143.1 0.0 7.1 51.3 180.0 7.3 5. BD ( 1)Al 2 -Cl 4 90.0 299.4 90.0 301.8 2.3 -- -- -- 6. BD ( 1)Al 2 -Cl 5 90.0 60.6 90.0 58.2 2.3 -- -- -- 7. BD ( 1)Al 2 -Br 7 44.0 180.0 36.9 180.0 7.1 128.7 0.0 7.3 8. BD ( 1)Al 2 -Br 8 136.0 180.0 143.1 180.0 7.1 51.3 0.0 7.3 19. LP ( 1)Cl 3 -- -- 90.0 117.1 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 90.0 209.4 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 1)Cl 4 -- -- 90.0 297.1 -- -- -- -- 23. LP ( 2)Cl 4 -- -- 90.0 29.4 -- -- -- -- 24. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 1)Cl 5 -- -- 90.0 62.9 -- -- -- -- 26. LP ( 2)Cl 5 -- -- 90.0 330.6 -- -- -- -- 27. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 28. LP ( 1)Cl 6 -- -- 90.0 242.9 -- -- -- -- 29. LP ( 2)Cl 6 -- -- 90.0 150.6 -- -- -- -- 30. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 1)Br 7 -- -- 0.0 0.0 -- -- -- -- 32. LP ( 2)Br 7 -- -- 90.0 90.0 -- -- -- -- 33. LP ( 1)Br 8 -- -- 180.0 0.0 -- -- -- -- 34. LP ( 2)Br 8 -- -- 90.0 90.0 -- -- -- -- 79. BD*( 1)Al 1 -Br 7 44.0 0.0 36.9 0.0 7.1 128.7 180.0 7.3 80. BD*( 1)Al 1 -Br 8 136.0 0.0 143.1 0.0 7.1 51.3 180.0 7.3 83. BD*( 1)Al 2 -Br 7 44.0 180.0 36.9 180.0 7.1 128.7 0.0 7.3 84. BD*( 1)Al 2 -Br 8 136.0 180.0 143.1 180.0 7.1 51.3 0.0 7.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Cl 6 1.91 0.74 0.034 1. BD ( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Br 7 2.31 0.62 0.035 1. BD ( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 1 -Br 8 2.31 0.62 0.035 2. BD ( 1)Al 1 -Cl 6 / 77. BD*( 1)Al 1 -Cl 3 1.91 0.74 0.034 2. BD ( 1)Al 1 -Cl 6 / 79. BD*( 1)Al 1 -Br 7 2.31 0.62 0.035 2. BD ( 1)Al 1 -Cl 6 / 80. BD*( 1)Al 1 -Br 8 2.31 0.62 0.035 3. BD ( 1)Al 1 -Br 7 / 44. RY*( 1)Al 2 0.61 1.05 0.023 3. BD ( 1)Al 1 -Br 7 / 49. RY*( 6)Al 2 0.72 0.90 0.023 3. BD ( 1)Al 1 -Br 7 / 77. BD*( 1)Al 1 -Cl 3 1.98 0.65 0.033 3. BD ( 1)Al 1 -Br 7 / 78. BD*( 1)Al 1 -Cl 6 1.98 0.65 0.033 3. BD ( 1)Al 1 -Br 7 / 80. BD*( 1)Al 1 -Br 8 3.10 0.53 0.037 3. BD ( 1)Al 1 -Br 7 / 81. BD*( 1)Al 2 -Cl 4 0.68 0.65 0.019 3. BD ( 1)Al 1 -Br 7 / 82. BD*( 1)Al 2 -Cl 5 0.68 0.65 0.019 3. BD ( 1)Al 1 -Br 7 / 83. BD*( 1)Al 2 -Br 7 0.67 0.53 0.017 3. BD ( 1)Al 1 -Br 7 / 84. BD*( 1)Al 2 -Br 8 2.17 0.53 0.031 4. BD ( 1)Al 1 -Br 8 / 44. RY*( 1)Al 2 0.61 1.05 0.023 4. BD ( 1)Al 1 -Br 8 / 49. RY*( 6)Al 2 0.72 0.90 0.023 4. BD ( 1)Al 1 -Br 8 / 77. BD*( 1)Al 1 -Cl 3 1.98 0.65 0.033 4. BD ( 1)Al 1 -Br 8 / 78. BD*( 1)Al 1 -Cl 6 1.98 0.65 0.033 4. BD ( 1)Al 1 -Br 8 / 79. BD*( 1)Al 1 -Br 7 3.10 0.53 0.037 4. BD ( 1)Al 1 -Br 8 / 81. BD*( 1)Al 2 -Cl 4 0.68 0.65 0.019 4. BD ( 1)Al 1 -Br 8 / 82. BD*( 1)Al 2 -Cl 5 0.68 0.65 0.019 4. BD ( 1)Al 1 -Br 8 / 83. BD*( 1)Al 2 -Br 7 2.17 0.53 0.031 4. BD ( 1)Al 1 -Br 8 / 84. BD*( 1)Al 2 -Br 8 0.67 0.53 0.017 5. BD ( 1)Al 2 -Cl 4 / 82. BD*( 1)Al 2 -Cl 5 1.91 0.74 0.034 5. BD ( 1)Al 2 -Cl 4 / 83. BD*( 1)Al 2 -Br 7 2.31 0.62 0.035 5. BD ( 1)Al 2 -Cl 4 / 84. BD*( 1)Al 2 -Br 8 2.31 0.62 0.035 6. BD ( 1)Al 2 -Cl 5 / 81. BD*( 1)Al 2 -Cl 4 1.91 0.74 0.034 6. BD ( 1)Al 2 -Cl 5 / 83. BD*( 1)Al 2 -Br 7 2.31 0.62 0.035 6. BD ( 1)Al 2 -Cl 5 / 84. BD*( 1)Al 2 -Br 8 2.31 0.62 0.035 7. BD ( 1)Al 2 -Br 7 / 35. RY*( 1)Al 1 0.61 1.05 0.023 7. BD ( 1)Al 2 -Br 7 / 40. RY*( 6)Al 1 0.72 0.90 0.023 7. BD ( 1)Al 2 -Br 7 / 77. BD*( 1)Al 1 -Cl 3 0.68 0.65 0.019 7. BD ( 1)Al 2 -Br 7 / 78. BD*( 1)Al 1 -Cl 6 0.68 0.65 0.019 7. BD ( 1)Al 2 -Br 7 / 79. BD*( 1)Al 1 -Br 7 0.67 0.53 0.017 7. BD ( 1)Al 2 -Br 7 / 80. BD*( 1)Al 1 -Br 8 2.17 0.53 0.031 7. BD ( 1)Al 2 -Br 7 / 81. BD*( 1)Al 2 -Cl 4 1.98 0.65 0.033 7. BD ( 1)Al 2 -Br 7 / 82. BD*( 1)Al 2 -Cl 5 1.98 0.65 0.033 7. BD ( 1)Al 2 -Br 7 / 84. BD*( 1)Al 2 -Br 8 3.10 0.53 0.037 8. BD ( 1)Al 2 -Br 8 / 35. RY*( 1)Al 1 0.61 1.05 0.023 8. BD ( 1)Al 2 -Br 8 / 40. RY*( 6)Al 1 0.72 0.90 0.023 8. BD ( 1)Al 2 -Br 8 / 77. BD*( 1)Al 1 -Cl 3 0.68 0.65 0.019 8. BD ( 1)Al 2 -Br 8 / 78. BD*( 1)Al 1 -Cl 6 0.68 0.65 0.019 8. BD ( 1)Al 2 -Br 8 / 79. BD*( 1)Al 1 -Br 7 2.17 0.53 0.031 8. BD ( 1)Al 2 -Br 8 / 80. BD*( 1)Al 1 -Br 8 0.67 0.53 0.017 8. BD ( 1)Al 2 -Br 8 / 81. BD*( 1)Al 2 -Cl 4 1.98 0.65 0.033 8. BD ( 1)Al 2 -Br 8 / 82. BD*( 1)Al 2 -Cl 5 1.98 0.65 0.033 8. BD ( 1)Al 2 -Br 8 / 83. BD*( 1)Al 2 -Br 7 3.10 0.53 0.037 10. CR ( 2)Al 1 / 83. BD*( 1)Al 2 -Br 7 0.65 4.87 0.052 10. CR ( 2)Al 1 / 84. BD*( 1)Al 2 -Br 8 0.65 4.87 0.052 15. CR ( 2)Al 2 / 79. BD*( 1)Al 1 -Br 7 0.65 4.87 0.052 15. CR ( 2)Al 2 / 80. BD*( 1)Al 1 -Br 8 0.65 4.87 0.052 19. LP ( 1)Cl 3 / 35. RY*( 1)Al 1 0.55 1.14 0.022 19. LP ( 1)Cl 3 / 37. RY*( 3)Al 1 2.03 1.19 0.044 19. LP ( 1)Cl 3 / 39. RY*( 5)Al 1 0.59 0.90 0.021 19. LP ( 1)Cl 3 / 53. RY*( 1)Cl 3 0.84 7.92 0.073 19. LP ( 1)Cl 3 / 56. RY*( 4)Cl 3 0.52 2.47 0.032 19. LP ( 1)Cl 3 / 78. BD*( 1)Al 1 -Cl 6 1.11 0.75 0.026 20. LP ( 2)Cl 3 / 35. RY*( 1)Al 1 3.15 0.84 0.047 20. LP ( 2)Cl 3 / 37. RY*( 3)Al 1 1.07 0.90 0.028 20. LP ( 2)Cl 3 / 65. RY*( 1)Cl 6 0.83 7.63 0.072 20. LP ( 2)Cl 3 / 68. RY*( 4)Cl 6 0.53 2.18 0.031 20. LP ( 2)Cl 3 / 78. BD*( 1)Al 1 -Cl 6 7.90 0.45 0.053 20. LP ( 2)Cl 3 / 79. BD*( 1)Al 1 -Br 7 3.32 0.33 0.030 20. LP ( 2)Cl 3 / 80. BD*( 1)Al 1 -Br 8 3.32 0.33 0.030 21. LP ( 3)Cl 3 / 36. RY*( 2)Al 1 2.05 0.79 0.036 21. LP ( 3)Cl 3 / 38. RY*( 4)Al 1 1.81 0.75 0.034 21. LP ( 3)Cl 3 / 79. BD*( 1)Al 1 -Br 7 6.85 0.33 0.043 21. LP ( 3)Cl 3 / 80. BD*( 1)Al 1 -Br 8 6.85 0.33 0.043 22. LP ( 1)Cl 4 / 44. RY*( 1)Al 2 0.55 1.14 0.022 22. LP ( 1)Cl 4 / 46. RY*( 3)Al 2 2.03 1.19 0.044 22. LP ( 1)Cl 4 / 48. RY*( 5)Al 2 0.59 0.90 0.021 22. LP ( 1)Cl 4 / 57. RY*( 1)Cl 4 0.84 7.92 0.073 22. LP ( 1)Cl 4 / 60. RY*( 4)Cl 4 0.52 2.47 0.032 22. LP ( 1)Cl 4 / 82. BD*( 1)Al 2 -Cl 5 1.11 0.75 0.026 23. LP ( 2)Cl 4 / 44. RY*( 1)Al 2 3.15 0.84 0.047 23. LP ( 2)Cl 4 / 46. RY*( 3)Al 2 1.07 0.90 0.028 23. LP ( 2)Cl 4 / 61. RY*( 1)Cl 5 0.83 7.63 0.072 23. LP ( 2)Cl 4 / 64. RY*( 4)Cl 5 0.53 2.18 0.031 23. LP ( 2)Cl 4 / 82. BD*( 1)Al 2 -Cl 5 7.90 0.45 0.053 23. LP ( 2)Cl 4 / 83. BD*( 1)Al 2 -Br 7 3.32 0.33 0.030 23. LP ( 2)Cl 4 / 84. BD*( 1)Al 2 -Br 8 3.32 0.33 0.030 24. LP ( 3)Cl 4 / 45. RY*( 2)Al 2 2.05 0.79 0.036 24. LP ( 3)Cl 4 / 47. RY*( 4)Al 2 1.81 0.75 0.034 24. LP ( 3)Cl 4 / 83. BD*( 1)Al 2 -Br 7 6.85 0.33 0.043 24. LP ( 3)Cl 4 / 84. BD*( 1)Al 2 -Br 8 6.85 0.33 0.043 25. LP ( 1)Cl 5 / 44. RY*( 1)Al 2 0.55 1.14 0.022 25. LP ( 1)Cl 5 / 46. RY*( 3)Al 2 2.03 1.19 0.044 25. LP ( 1)Cl 5 / 48. RY*( 5)Al 2 0.59 0.90 0.021 25. LP ( 1)Cl 5 / 61. RY*( 1)Cl 5 0.84 7.92 0.073 25. LP ( 1)Cl 5 / 64. RY*( 4)Cl 5 0.52 2.47 0.032 25. LP ( 1)Cl 5 / 81. BD*( 1)Al 2 -Cl 4 1.11 0.75 0.026 26. LP ( 2)Cl 5 / 44. RY*( 1)Al 2 3.15 0.84 0.047 26. LP ( 2)Cl 5 / 46. RY*( 3)Al 2 1.07 0.90 0.028 26. LP ( 2)Cl 5 / 57. RY*( 1)Cl 4 0.83 7.63 0.072 26. LP ( 2)Cl 5 / 60. RY*( 4)Cl 4 0.53 2.18 0.031 26. LP ( 2)Cl 5 / 81. BD*( 1)Al 2 -Cl 4 7.90 0.45 0.053 26. LP ( 2)Cl 5 / 83. BD*( 1)Al 2 -Br 7 3.32 0.33 0.030 26. LP ( 2)Cl 5 / 84. BD*( 1)Al 2 -Br 8 3.32 0.33 0.030 27. LP ( 3)Cl 5 / 45. RY*( 2)Al 2 2.05 0.79 0.036 27. LP ( 3)Cl 5 / 47. RY*( 4)Al 2 1.81 0.75 0.034 27. LP ( 3)Cl 5 / 83. BD*( 1)Al 2 -Br 7 6.85 0.33 0.043 27. LP ( 3)Cl 5 / 84. BD*( 1)Al 2 -Br 8 6.85 0.33 0.043 28. LP ( 1)Cl 6 / 35. RY*( 1)Al 1 0.55 1.14 0.022 28. LP ( 1)Cl 6 / 37. RY*( 3)Al 1 2.03 1.19 0.044 28. LP ( 1)Cl 6 / 39. RY*( 5)Al 1 0.59 0.90 0.021 28. LP ( 1)Cl 6 / 65. RY*( 1)Cl 6 0.84 7.92 0.073 28. LP ( 1)Cl 6 / 68. RY*( 4)Cl 6 0.52 2.47 0.032 28. LP ( 1)Cl 6 / 77. BD*( 1)Al 1 -Cl 3 1.11 0.75 0.026 29. LP ( 2)Cl 6 / 35. RY*( 1)Al 1 3.15 0.84 0.047 29. LP ( 2)Cl 6 / 37. RY*( 3)Al 1 1.07 0.90 0.028 29. LP ( 2)Cl 6 / 53. RY*( 1)Cl 3 0.83 7.63 0.072 29. LP ( 2)Cl 6 / 56. RY*( 4)Cl 3 0.53 2.18 0.031 29. LP ( 2)Cl 6 / 77. BD*( 1)Al 1 -Cl 3 7.90 0.45 0.053 29. LP ( 2)Cl 6 / 79. BD*( 1)Al 1 -Br 7 3.32 0.33 0.030 29. LP ( 2)Cl 6 / 80. BD*( 1)Al 1 -Br 8 3.32 0.33 0.030 30. LP ( 3)Cl 6 / 36. RY*( 2)Al 1 2.05 0.79 0.036 30. LP ( 3)Cl 6 / 38. RY*( 4)Al 1 1.81 0.75 0.034 30. LP ( 3)Cl 6 / 79. BD*( 1)Al 1 -Br 7 6.85 0.33 0.043 30. LP ( 3)Cl 6 / 80. BD*( 1)Al 1 -Br 8 6.85 0.33 0.043 31. LP ( 1)Br 7 / 36. RY*( 2)Al 1 1.57 1.06 0.036 31. LP ( 1)Br 7 / 45. RY*( 2)Al 2 1.57 1.06 0.036 31. LP ( 1)Br 7 / 69. RY*( 1)Br 7 1.01 12.65 0.102 31. LP ( 1)Br 7 / 72. RY*( 4)Br 7 0.93 8.16 0.078 32. LP ( 2)Br 7 / 37. RY*( 3)Al 1 0.98 0.92 0.027 32. LP ( 2)Br 7 / 46. RY*( 3)Al 2 0.98 0.92 0.027 32. LP ( 2)Br 7 / 53. RY*( 1)Cl 3 0.59 7.65 0.061 32. LP ( 2)Br 7 / 57. RY*( 1)Cl 4 0.59 7.65 0.061 32. LP ( 2)Br 7 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 32. LP ( 2)Br 7 / 65. RY*( 1)Cl 6 0.59 7.65 0.061 32. LP ( 2)Br 7 / 77. BD*( 1)Al 1 -Cl 3 3.53 0.47 0.037 32. LP ( 2)Br 7 / 78. BD*( 1)Al 1 -Cl 6 3.53 0.47 0.037 32. LP ( 2)Br 7 / 81. BD*( 1)Al 2 -Cl 4 3.53 0.47 0.037 32. LP ( 2)Br 7 / 82. BD*( 1)Al 2 -Cl 5 3.53 0.47 0.037 33. LP ( 1)Br 8 / 36. RY*( 2)Al 1 1.57 1.06 0.036 33. LP ( 1)Br 8 / 45. RY*( 2)Al 2 1.57 1.06 0.036 33. LP ( 1)Br 8 / 73. RY*( 1)Br 8 1.01 12.65 0.102 33. LP ( 1)Br 8 / 76. RY*( 4)Br 8 0.93 8.16 0.078 34. LP ( 2)Br 8 / 37. RY*( 3)Al 1 0.98 0.92 0.027 34. LP ( 2)Br 8 / 46. RY*( 3)Al 2 0.98 0.92 0.027 34. LP ( 2)Br 8 / 53. RY*( 1)Cl 3 0.59 7.65 0.061 34. LP ( 2)Br 8 / 57. RY*( 1)Cl 4 0.59 7.65 0.061 34. LP ( 2)Br 8 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 34. LP ( 2)Br 8 / 65. RY*( 1)Cl 6 0.59 7.65 0.061 34. LP ( 2)Br 8 / 77. BD*( 1)Al 1 -Cl 3 3.53 0.47 0.037 34. LP ( 2)Br 8 / 78. BD*( 1)Al 1 -Cl 6 3.53 0.47 0.037 34. LP ( 2)Br 8 / 81. BD*( 1)Al 2 -Cl 4 3.53 0.47 0.037 34. LP ( 2)Br 8 / 82. BD*( 1)Al 2 -Cl 5 3.53 0.47 0.037 79. BD*( 1)Al 1 -Br 7 / 36. RY*( 2)Al 1 0.95 0.46 0.064 79. BD*( 1)Al 1 -Br 7 / 69. RY*( 1)Br 7 0.93 12.05 0.354 79. BD*( 1)Al 1 -Br 7 / 72. RY*( 4)Br 7 0.72 7.56 0.247 79. BD*( 1)Al 1 -Br 7 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.12 0.037 79. BD*( 1)Al 1 -Br 7 / 78. BD*( 1)Al 1 -Cl 6 1.70 0.12 0.037 80. BD*( 1)Al 1 -Br 8 / 36. RY*( 2)Al 1 0.95 0.46 0.064 80. BD*( 1)Al 1 -Br 8 / 73. RY*( 1)Br 8 0.93 12.05 0.354 80. BD*( 1)Al 1 -Br 8 / 76. RY*( 4)Br 8 0.72 7.56 0.247 80. BD*( 1)Al 1 -Br 8 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.12 0.037 80. BD*( 1)Al 1 -Br 8 / 78. BD*( 1)Al 1 -Cl 6 1.70 0.12 0.037 83. BD*( 1)Al 2 -Br 7 / 45. RY*( 2)Al 2 0.95 0.46 0.064 83. BD*( 1)Al 2 -Br 7 / 69. RY*( 1)Br 7 0.93 12.05 0.354 83. BD*( 1)Al 2 -Br 7 / 72. RY*( 4)Br 7 0.72 7.56 0.247 83. BD*( 1)Al 2 -Br 7 / 81. BD*( 1)Al 2 -Cl 4 1.70 0.12 0.037 83. BD*( 1)Al 2 -Br 7 / 82. BD*( 1)Al 2 -Cl 5 1.70 0.12 0.037 84. BD*( 1)Al 2 -Br 8 / 45. RY*( 2)Al 2 0.95 0.46 0.064 84. BD*( 1)Al 2 -Br 8 / 73. RY*( 1)Br 8 0.93 12.05 0.354 84. BD*( 1)Al 2 -Br 8 / 76. RY*( 4)Br 8 0.72 7.56 0.247 84. BD*( 1)Al 2 -Br 8 / 81. BD*( 1)Al 2 -Cl 4 1.70 0.12 0.037 84. BD*( 1)Al 2 -Br 8 / 82. BD*( 1)Al 2 -Cl 5 1.70 0.12 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97352 -0.62657 79(g),80(g),78(g) 2. BD ( 1)Al 1 -Cl 6 1.97352 -0.62657 79(g),80(g),77(g) 3. BD ( 1)Al 1 -Br 7 1.95992 -0.54298 80(g),84(v),77(g),78(g) 49(v),83(g),81(v),82(v) 44(v) 4. BD ( 1)Al 1 -Br 8 1.95992 -0.54298 79(g),83(v),77(g),78(g) 49(v),84(g),81(v),82(v) 44(v) 5. BD ( 1)Al 2 -Cl 4 1.97352 -0.62657 83(g),84(g),82(g) 6. BD ( 1)Al 2 -Cl 5 1.97352 -0.62657 83(g),84(g),81(g) 7. BD ( 1)Al 2 -Br 7 1.95992 -0.54298 84(g),80(v),81(g),82(g) 40(v),79(g),77(v),78(v) 35(v) 8. BD ( 1)Al 2 -Br 8 1.95992 -0.54298 83(g),79(v),81(g),82(g) 40(v),80(g),77(v),78(v) 35(v) 9. CR ( 1)Al 1 2.00000 -55.51946 10. CR ( 2)Al 1 1.99964 -4.87451 83(v),84(v) 11. CR ( 3)Al 1 1.99994 -2.80874 12. CR ( 4)Al 1 1.99997 -2.80564 13. CR ( 5)Al 1 1.99993 -2.81030 14. CR ( 1)Al 2 2.00000 -55.51946 15. CR ( 2)Al 2 1.99964 -4.87451 79(v),80(v) 16. CR ( 3)Al 2 1.99994 -2.80874 17. CR ( 4)Al 2 1.99997 -2.80564 18. CR ( 5)Al 2 1.99993 -2.81030 19. LP ( 1)Cl 3 1.97942 -0.63459 37(v),78(v),53(g),39(v) 35(v),56(g) 20. LP ( 2)Cl 3 1.92433 -0.34113 78(v),79(v),80(v),35(v) 37(v),65(r),68(r) 21. LP ( 3)Cl 3 1.91902 -0.34284 79(v),80(v),36(v),38(v) 22. LP ( 1)Cl 4 1.97942 -0.63459 46(v),82(v),57(g),48(v) 44(v),60(g) 23. LP ( 2)Cl 4 1.92433 -0.34113 82(v),83(v),84(v),44(v) 46(v),61(r),64(r) 24. LP ( 3)Cl 4 1.91902 -0.34284 83(v),84(v),45(v),47(v) 25. LP ( 1)Cl 5 1.97942 -0.63459 46(v),81(v),61(g),48(v) 44(v),64(g) 26. LP ( 2)Cl 5 1.92433 -0.34113 81(v),83(v),84(v),44(v) 46(v),57(r),60(r) 27. LP ( 3)Cl 5 1.91902 -0.34284 83(v),84(v),45(v),47(v) 28. LP ( 1)Cl 6 1.97942 -0.63459 37(v),77(v),65(g),39(v) 35(v),68(g) 29. LP ( 2)Cl 6 1.92433 -0.34113 77(v),79(v),80(v),35(v) 37(v),53(r),56(r) 30. LP ( 3)Cl 6 1.91902 -0.34284 79(v),80(v),36(v),38(v) 31. LP ( 1)Br 7 1.97821 -0.60810 36(v),45(v),69(g),72(g) 32. LP ( 2)Br 7 1.94605 -0.36127 77(v),78(v),81(v),82(v) 37(v),46(v),53(r),57(r) 61(r),65(r) 33. LP ( 1)Br 8 1.97821 -0.60810 36(v),45(v),73(g),76(g) 34. LP ( 2)Br 8 1.94605 -0.36127 77(v),78(v),81(v),82(v) 37(v),46(v),53(r),57(r) 61(r),65(r) 35. RY*( 1)Al 1 0.02767 0.50309 36. RY*( 2)Al 1 0.02510 0.44897 37. RY*( 3)Al 1 0.02237 0.55792 38. RY*( 4)Al 1 0.00924 0.40859 39. RY*( 5)Al 1 0.00442 0.26548 40. RY*( 6)Al 1 0.00377 0.36151 41. RY*( 7)Al 1 0.00263 0.23865 42. RY*( 8)Al 1 0.00205 0.30786 43. RY*( 9)Al 1 0.00104 0.26916 44. RY*( 1)Al 2 0.02767 0.50309 45. RY*( 2)Al 2 0.02510 0.44897 46. RY*( 3)Al 2 0.02237 0.55792 47. RY*( 4)Al 2 0.00924 0.40859 48. RY*( 5)Al 2 0.00442 0.26548 49. RY*( 6)Al 2 0.00377 0.36151 50. RY*( 7)Al 2 0.00263 0.23865 51. RY*( 8)Al 2 0.00205 0.30786 52. RY*( 9)Al 2 0.00104 0.26916 53. RY*( 1)Cl 3 0.00025 7.28487 54. RY*( 2)Cl 3 0.00012 0.73064 55. RY*( 3)Cl 3 0.00007 0.77373 56. RY*( 4)Cl 3 0.00004 1.83542 57. RY*( 1)Cl 4 0.00025 7.28487 58. RY*( 2)Cl 4 0.00012 0.73064 59. RY*( 3)Cl 4 0.00007 0.77373 60. RY*( 4)Cl 4 0.00004 1.83542 61. RY*( 1)Cl 5 0.00025 7.28487 62. RY*( 2)Cl 5 0.00012 0.73064 63. RY*( 3)Cl 5 0.00007 0.77373 64. RY*( 4)Cl 5 0.00004 1.83542 65. RY*( 1)Cl 6 0.00025 7.28487 66. RY*( 2)Cl 6 0.00012 0.73064 67. RY*( 3)Cl 6 0.00007 0.77373 68. RY*( 4)Cl 6 0.00004 1.83542 69. RY*( 1)Br 7 0.00027 12.03860 70. RY*( 2)Br 7 0.00025 0.56297 71. RY*( 3)Br 7 0.00015 0.70239 72. RY*( 4)Br 7 0.00001 7.55549 73. RY*( 1)Br 8 0.00027 12.03860 74. RY*( 2)Br 8 0.00025 0.56297 75. RY*( 3)Br 8 0.00015 0.70239 76. RY*( 4)Br 8 0.00001 7.55549 77. BD*( 1)Al 1 -Cl 3 0.08910 0.11067 78. BD*( 1)Al 1 -Cl 6 0.08910 0.11067 79. BD*( 1)Al 1 -Br 7 0.14287 -0.00816 80(g),84(v),83(g),77(g) 78(g),69(g),36(g),72(g) 80. BD*( 1)Al 1 -Br 8 0.14287 -0.00816 84(g),83(v),79(g),77(g) 78(g),73(g),36(g),76(g) 81. BD*( 1)Al 2 -Cl 4 0.08910 0.11067 82. BD*( 1)Al 2 -Cl 5 0.08910 0.11067 83. BD*( 1)Al 2 -Br 7 0.14287 -0.00816 80(v),84(g),79(g),81(g) 82(g),69(g),45(g),72(g) 84. BD*( 1)Al 2 -Br 8 0.14287 -0.00816 80(g),83(g),79(v),81(g) 82(g),73(g),45(g),76(g) ------------------------------- Total Lewis 162.87233 ( 99.3124%) Valence non-Lewis 0.92786 ( 0.5658%) Rydberg non-Lewis 0.19981 ( 0.1218%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 1|1| IMPERIAL COLLEGE-SKCH-135-020|FOpt|RB3LYP|Gen|Al2Br2Cl4|JC8717|02 -May-2019|0||# opt freq b3lyp/gen pop=(nbo,full) geom=connectivity gfi nput integral=grid=ultrafine pseudo=read||BRIDGE 1||0,1|Al,-1.72429968 22,0.,0.|Al,1.7242996822,0.,0.|Cl,-2.7599814014,1.8351392689,0.|Cl,2.7 599814014,-1.8351392689,0.|Cl,2.7599814014,1.8351392689,0.|Cl,-2.75998 14014,-1.8351392689,0.|Br,0.,0.,1.7875386598|Br,0.,0.,-1.7875386598||V ersion=EM64W-G09RevD.01|State=1-AG|HF=-571.4328235|RMSD=1.686e-009|RMS F=1.784e-005|Dipole=0.,0.,0.|Quadrupole=-4.4830705,-3.1435289,7.626599 4,0.,0.,0.|PG=D02H [C2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]||@ DIATOMIC MOLECULES ARE PECULIAR BECAUSE THEY ONLY HAVE TWO ENDS, AND THESE ENDS ARE VERY CLOSE TOGETHER. KLAUS RUEDENBERG, REV.MOD.PHYS. PG 176, 32, (1960) Job cpu time: 0 days 0 hours 2 minutes 54.0 seconds. File lengths (MBytes): RWF= 6 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:16:07 2019. Link1: Proceeding to internal job step number 2. ------------------------------------------------------------------ #N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/ChkBas Freq ------------------------------------------------------------------ 1/10=4,29=7,30=1,38=1,40=1/1,3; 2/12=2,40=1/2; 3/5=7,6=2,11=2,14=-4,16=1,17=8,24=10,25=1,30=1,67=1,70=2,71=2,74=-5,75=-5,82=7,116=1,140=1/1,2,3; 4/5=101/1; 5/5=2,98=1/2; 8/6=4,10=90,11=11/1; 11/6=1,8=1,9=11,15=111,16=1/1,2,10; 10/6=1/2; 6/7=3,18=1,28=1,40=1/1,7; 7/8=1,10=1,25=1/1,2,3,16; 1/10=4,30=1/3; 99//99; Structure from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_br_bridge_of_1.chk" -------- BRIDGE 1 -------- Charge = 0 Multiplicity = 1 Redundant internal coordinates found in file. Al,0,-1.7242996822,0.,0. Al,0,1.7242996822,0.,0. Cl,0,-2.7599814014,1.8351392689,0. Cl,0,2.7599814014,-1.8351392689,0. Cl,0,2.7599814014,1.8351392689,0. Cl,0,-2.7599814014,-1.8351392689,0. Br,0,0.,0.,1.7875386598 Br,0,0.,0.,-1.7875386598 Recover connectivity data from disk. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Initialization pass. ---------------------------- ! Initial Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1072 calculate D2E/DX2 analytically ! ! R2 R(1,6) 2.1072 calculate D2E/DX2 analytically ! ! R3 R(1,7) 2.4836 calculate D2E/DX2 analytically ! ! R4 R(1,8) 2.4836 calculate D2E/DX2 analytically ! ! R5 R(2,4) 2.1072 calculate D2E/DX2 analytically ! ! R6 R(2,5) 2.1072 calculate D2E/DX2 analytically ! ! R7 R(2,7) 2.4836 calculate D2E/DX2 analytically ! ! R8 R(2,8) 2.4836 calculate D2E/DX2 analytically ! ! A1 A(3,1,6) 121.1226 calculate D2E/DX2 analytically ! ! A2 A(3,1,7) 109.9515 calculate D2E/DX2 analytically ! ! A3 A(3,1,8) 109.9515 calculate D2E/DX2 analytically ! ! A4 A(6,1,7) 109.9515 calculate D2E/DX2 analytically ! ! A5 A(6,1,8) 109.9515 calculate D2E/DX2 analytically ! ! A6 A(7,1,8) 92.0633 calculate D2E/DX2 analytically ! ! A7 A(4,2,5) 121.1226 calculate D2E/DX2 analytically ! ! A8 A(4,2,7) 109.9515 calculate D2E/DX2 analytically ! ! A9 A(4,2,8) 109.9515 calculate D2E/DX2 analytically ! ! A10 A(5,2,7) 109.9515 calculate D2E/DX2 analytically ! ! A11 A(5,2,8) 109.9515 calculate D2E/DX2 analytically ! ! A12 A(7,2,8) 92.0633 calculate D2E/DX2 analytically ! ! A13 A(1,7,2) 87.9367 calculate D2E/DX2 analytically ! ! A14 A(1,8,2) 87.9367 calculate D2E/DX2 analytically ! ! D1 D(3,1,7,2) -112.1062 calculate D2E/DX2 analytically ! ! D2 D(6,1,7,2) 112.1062 calculate D2E/DX2 analytically ! ! D3 D(8,1,7,2) 0.0 calculate D2E/DX2 analytically ! ! D4 D(3,1,8,2) 112.1062 calculate D2E/DX2 analytically ! ! D5 D(6,1,8,2) -112.1062 calculate D2E/DX2 analytically ! ! D6 D(7,1,8,2) 0.0 calculate D2E/DX2 analytically ! ! D7 D(4,2,7,1) -112.1062 calculate D2E/DX2 analytically ! ! D8 D(5,2,7,1) 112.1062 calculate D2E/DX2 analytically ! ! D9 D(8,2,7,1) 0.0 calculate D2E/DX2 analytically ! ! D10 D(4,2,8,1) 112.1062 calculate D2E/DX2 analytically ! ! D11 D(5,2,8,1) -112.1062 calculate D2E/DX2 analytically ! ! D12 D(7,2,8,1) 0.0 calculate D2E/DX2 analytically ! -------------------------------------------------------------------------------- Trust Radius=3.00D-01 FncErr=1.00D-07 GrdErr=1.00D-07 Number of steps in this run= 2 maximum allowed number of steps= 2. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Input orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.724300 0.000000 0.000000 2 13 0 1.724300 0.000000 0.000000 3 17 0 -2.759981 1.835139 0.000000 4 17 0 2.759981 -1.835139 0.000000 5 17 0 2.759981 1.835139 0.000000 6 17 0 -2.759981 -1.835139 0.000000 7 35 0 0.000000 0.000000 1.787539 8 35 0 0.000000 0.000000 -1.787539 --------------------------------------------------------------------- Distance matrix (angstroms): 1 2 3 4 5 1 Al 0.000000 2 Al 3.448599 0.000000 3 Cl 2.107219 4.845257 0.000000 4 Cl 4.845257 2.107219 6.628796 0.000000 5 Cl 4.845257 2.107219 5.519963 3.670279 0.000000 6 Cl 2.107219 4.845257 3.670279 5.519963 6.628796 7 Br 2.483647 2.483647 3.765704 3.765704 3.765704 8 Br 2.483647 2.483647 3.765704 3.765704 3.765704 6 7 8 6 Cl 0.000000 7 Br 3.765704 0.000000 8 Br 3.765704 3.575077 0.000000 Stoichiometry Al2Br2Cl4 Framework group D2H[C2(Al.Al),C2"(Br.Br),SG"(Cl4)] Deg. of freedom 4 Full point group D2H NOp 8 Largest Abelian subgroup D2H NOp 8 Largest concise Abelian subgroup D2H NOp 8 Standard orientation: --------------------------------------------------------------------- Center Atomic Atomic Coordinates (Angstroms) Number Number Type X Y Z --------------------------------------------------------------------- 1 13 0 -1.724300 0.000000 0.000000 2 13 0 1.724300 0.000000 0.000000 3 17 0 -2.759981 1.835139 0.000000 4 17 0 2.759981 -1.835139 0.000000 5 17 0 2.759981 1.835139 0.000000 6 17 0 -2.759981 -1.835139 0.000000 7 35 0 0.000000 0.000000 1.787539 8 35 0 0.000000 0.000000 -1.787539 --------------------------------------------------------------------- Rotational constants (GHZ): 0.5181259 0.2978060 0.2920795 Basis read from chk: "\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\ja ume_cos_br_bridge_of_1.chk" (5D, 7F) Pseudo-potential data read from chk file. AO basis set in the form of general basis input (Overlap normalization): 1 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 2 0 S 6 1.00 0.000000000000 0.1398310000D+05 0.1942669947D-02 0.2098750000D+04 0.1485989959D-01 0.4777050000D+03 0.7284939800D-01 0.1343600000D+03 0.2468299932D+00 0.4287090000D+02 0.4872579866D+00 0.1451890000D+02 0.3234959911D+00 SP 6 1.00 0.000000000000 0.2396680000D+03 -0.2926190028D-02 0.4602845582D-02 0.5744190000D+02 -0.3740830036D-01 0.3319896813D-01 0.1828590000D+02 -0.1144870011D+00 0.1362818692D+00 0.6599140000D+01 0.1156350011D+00 0.3304756828D+00 0.2490490000D+01 0.6125950058D+00 0.4491455689D+00 0.9445450000D+00 0.3937990037D+00 0.2657037450D+00 SP 3 1.00 0.000000000000 0.1277900000D+01 -0.2276069245D+00 -0.1751260189D-01 0.3975900000D+00 0.1445835873D-02 0.2445330264D+00 0.1600950000D+00 0.1092794439D+01 0.8049340867D+00 SP 1 1.00 0.000000000000 0.5565770000D-01 0.1000000000D+01 0.1000000000D+01 D 1 1.00 0.000000000000 0.3250000000D+00 0.1000000000D+01 **** 3 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 4 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 5 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 6 0 S 2 1.00 0.000000000000 0.2231000000D+01 -0.4900589089D+00 0.4720000000D+00 0.1254268423D+01 S 1 1.00 0.000000000000 0.1631000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.6296000000D+01 -0.6356409792D-01 0.6333000000D+00 0.1014135467D+01 P 1 1.00 0.000000000000 0.1819000000D+00 0.1000000000D+01 **** 7 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** 8 0 S 2 1.00 0.000000000000 0.1159000000D+01 -0.3037876889D+01 0.7107000000D+00 0.3370373488D+01 S 1 1.00 0.000000000000 0.1905000000D+00 0.1000000000D+01 P 2 1.00 0.000000000000 0.2691000000D+01 -0.1189799989D+00 0.4446000000D+00 0.1042447090D+01 P 1 1.00 0.000000000000 0.1377000000D+00 0.1000000000D+01 **** There are 20 symmetry adapted cartesian basis functions of AG symmetry. There are 10 symmetry adapted cartesian basis functions of B1G symmetry. There are 8 symmetry adapted cartesian basis functions of B2G symmetry. There are 5 symmetry adapted cartesian basis functions of B3G symmetry. There are 3 symmetry adapted cartesian basis functions of AU symmetry. There are 10 symmetry adapted cartesian basis functions of B1U symmetry. There are 12 symmetry adapted cartesian basis functions of B2U symmetry. There are 18 symmetry adapted cartesian basis functions of B3U symmetry. There are 19 symmetry adapted basis functions of AG symmetry. There are 10 symmetry adapted basis functions of B1G symmetry. There are 8 symmetry adapted basis functions of B2G symmetry. There are 5 symmetry adapted basis functions of B3G symmetry. There are 3 symmetry adapted basis functions of AU symmetry. There are 10 symmetry adapted basis functions of B1U symmetry. There are 12 symmetry adapted basis functions of B2U symmetry. There are 17 symmetry adapted basis functions of B3U symmetry. 84 basis functions, 176 primitive gaussians, 86 cartesian basis functions 34 alpha electrons 34 beta electrons nuclear repulsion energy 328.3389354198 Hartrees. Warning! Br atom 7 may be hypervalent but has no d functions. Warning! Br atom 8 may be hypervalent but has no d functions. NAtoms= 8 NActive= 8 NUniq= 3 SFac= 4.00D+00 NAtFMM= 60 NAOKFM=F Big=F Integral buffers will be 131072 words long. Raffenetti 2 integral format. Two-electron integral symmetry is turned on. One-electron integrals computed using PRISM. 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 5 Len= 102 NBasis= 84 RedAO= T EigKep= 1.10D-02 NBF= 19 10 8 5 3 10 12 17 NBsUse= 84 1.00D-06 EigRej= -1.00D+00 NBFU= 19 10 8 5 3 10 12 17 Initial guess from the checkpoint file: "\\icnas2.cc.ic.ac.uk\jc8717\Desktop\2ndyearlabs\PROJECT\jaume_cos_br_bridge_of_1.chk" B after Tr= 0.000000 0.000000 0.000000 Rot= 1.000000 0.000000 0.000000 0.000000 Ang= 0.00 deg. Initial guess orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B3G) (AU) (AG) (B2G) (B1U) (B3U) (B2U) (B1G) (B3U) (B3G) (AG) (B1U) (B2U) (B2G) (B3U) (AU) (B3G) (B1G) (AG) (B2U) (B3U) (B1G) (B2U) (B1U) (AG) (B2G) (B3U) (B2U) (AG) (B1G) (B3U) (B1U) (AG) Keep R1 ints in memory in symmetry-blocked form, NReq=7337147. Requested convergence on RMS density matrix=1.00D-08 within 128 cycles. Requested convergence on MAX density matrix=1.00D-06. Requested convergence on energy=1.00D-06. No special actions if energy rises. SCF Done: E(RB3LYP) = -571.432823503 A.U. after 1 cycles NFock= 1 Conv=0.14D-09 -V/T= 2.1100 DoSCS=F DFT=T ScalE2(SS,OS)= 1.000000 1.000000 Range of M.O.s used for correlation: 1 84 NBasis= 84 NAE= 34 NBE= 34 NFC= 0 NFV= 0 NROrb= 84 NOA= 34 NOB= 34 NVA= 50 NVB= 50 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 6 Len= 172 Symmetrizing basis deriv contribution to polar: IMax=3 JMax=2 DiffMx= 0.00D+00 G2DrvN: will do 9 centers at a time, making 1 passes. Calling FoFCou, ICntrl= 3107 FMM=F I1Cent= 0 AccDes= 0.00D+00. End of G2Drv F.D. properties file 721 does not exist. End of G2Drv F.D. properties file 722 does not exist. End of G2Drv F.D. properties file 788 does not exist. IDoAtm=11111111 Differentiating once with respect to electric field. with respect to dipole field. Differentiating once with respect to nuclear coordinates. Keep R1 ints in memory in symmetry-blocked form, NReq=7295138. There are 12 degrees of freedom in the 1st order CPHF. IDoFFX=4 NUNeed= 12. 12 vectors produced by pass 0 Test12= 1.42D-14 8.33D-09 XBig12= 8.90D+01 3.55D+00. AX will form 12 AO Fock derivatives at one time. 12 vectors produced by pass 1 Test12= 1.42D-14 8.33D-09 XBig12= 8.10D+00 8.61D-01. 12 vectors produced by pass 2 Test12= 1.42D-14 8.33D-09 XBig12= 1.16D-01 1.19D-01. 12 vectors produced by pass 3 Test12= 1.42D-14 8.33D-09 XBig12= 6.54D-04 6.33D-03. 12 vectors produced by pass 4 Test12= 1.42D-14 8.33D-09 XBig12= 1.77D-06 4.07D-04. 12 vectors produced by pass 5 Test12= 1.42D-14 8.33D-09 XBig12= 3.46D-09 1.50D-05. 7 vectors produced by pass 6 Test12= 1.42D-14 8.33D-09 XBig12= 9.18D-12 9.05D-07. 3 vectors produced by pass 7 Test12= 1.42D-14 8.33D-09 XBig12= 1.97D-14 2.94D-08. InvSVY: IOpt=1 It= 1 EMax= 1.18D-15 Solved reduced A of dimension 82 with 12 vectors. Isotropic polarizability for W= 0.000000 96.79 Bohr**3. End of Minotr F.D. properties file 721 does not exist. End of Minotr F.D. properties file 722 does not exist. End of Minotr F.D. properties file 788 does not exist. ********************************************************************** Population analysis using the SCF density. ********************************************************************** Orbital symmetries: Occupied (AG) (B3U) (AG) (B3U) (B1U) (B2G) (B3U) (AG) (B1G) (B2U) (AG) (B3U) (AG) (B1U) (B2U) (B1G) (B3U) (AG) (B2G) (AG) (B2U) (B3U) (B1G) (B1U) (B3G) (B2U) (AG) (B1U) (B3U) (AU) (B2G) (B1G) (B3G) (B2U) Virtual (AG) (B3U) (B1U) (B3U) (AG) (B2U) (B2G) (B1G) (AG) (B2G) (B3U) (B1U) (B2U) (AG) (B1G) (B3U) (AG) (B3G) (AU) (AG) (B2G) (B1U) (B3U) (B2U) (B1G) (B3U) (B3G) (AG) (B1U) (B2U) (B2G) (B3U) (AU) (B3G) (B1G) (AG) (B2U) (B3U) (B1G) (B2U) (B1U) (AG) (B2G) (B3U) (B2U) (AG) (B1G) (B3U) (B1U) (AG) The electronic state is 1-AG. Alpha occ. eigenvalues -- -56.16743 -56.16742 -4.25844 -4.25843 -2.81206 Alpha occ. eigenvalues -- -2.81206 -2.81152 -2.81151 -2.80995 -2.80994 Alpha occ. eigenvalues -- -0.86077 -0.84227 -0.83334 -0.83271 -0.83077 Alpha occ. eigenvalues -- -0.83063 -0.49733 -0.48959 -0.43883 -0.42903 Alpha occ. eigenvalues -- -0.42056 -0.40779 -0.40653 -0.38836 -0.37749 Alpha occ. eigenvalues -- -0.37537 -0.36302 -0.36206 -0.35983 -0.35343 Alpha occ. eigenvalues -- -0.35218 -0.34687 -0.34347 -0.34017 Alpha virt. eigenvalues -- -0.07822 -0.07195 -0.03380 0.01391 0.01402 Alpha virt. eigenvalues -- 0.02456 0.02621 0.04417 0.09164 0.11482 Alpha virt. eigenvalues -- 0.14300 0.14548 0.16914 0.17980 0.19299 Alpha virt. eigenvalues -- 0.21626 0.33101 0.36665 0.37957 0.43345 Alpha virt. eigenvalues -- 0.44401 0.44642 0.45158 0.47221 0.48043 Alpha virt. eigenvalues -- 0.48246 0.51755 0.52532 0.56398 0.59031 Alpha virt. eigenvalues -- 0.60480 0.64121 0.68810 0.70573 0.71757 Alpha virt. eigenvalues -- 0.72301 0.72805 0.73480 0.76528 0.77228 Alpha virt. eigenvalues -- 0.79418 0.80563 0.80800 0.90256 7.97061 Alpha virt. eigenvalues -- 8.22221 9.28452 9.31274 19.00896 19.75554 Molecular Orbital Coefficients: 1 2 3 4 5 (AG)--O (B3U)--O (AG)--O (B3U)--O (B1U)--O Eigenvalues -- -56.16743 -56.16742 -4.25844 -4.25843 -2.81206 1 1 Al 1S 0.70514 0.70514 -0.18553 -0.18554 0.00000 2 2S 0.00774 0.00775 0.72594 0.72600 0.00000 3 2PX 0.00001 -0.00001 0.00301 0.00306 0.00000 4 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 5 2PZ 0.00000 0.00000 0.00000 0.00000 0.70179 6 3S -0.00286 -0.00261 0.01979 0.01958 0.00000 7 3PX 0.00002 0.00026 0.00037 -0.00042 0.00000 8 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 9 3PZ 0.00000 0.00000 0.00000 0.00000 0.02226 10 4S 0.00066 0.00035 -0.00507 -0.00797 0.00000 11 4PX 0.00011 0.00007 -0.00049 -0.00244 0.00000 12 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 13 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00608 14 5D 0 0.00019 0.00013 -0.00076 -0.00057 0.00000 15 5D+1 0.00000 0.00000 0.00000 0.00000 0.00172 16 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 17 5D+2 0.00007 0.00015 -0.00028 -0.00047 0.00000 18 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 19 2 Al 1S 0.70514 -0.70514 -0.18553 0.18554 0.00000 20 2S 0.00774 -0.00775 0.72594 -0.72600 0.00000 21 2PX -0.00001 -0.00001 -0.00301 0.00306 0.00000 22 2PY 0.00000 0.00000 0.00000 0.00000 0.00000 23 2PZ 0.00000 0.00000 0.00000 0.00000 0.70179 24 3S -0.00286 0.00261 0.01979 -0.01958 0.00000 25 3PX -0.00002 0.00026 -0.00037 -0.00042 0.00000 26 3PY 0.00000 0.00000 0.00000 0.00000 0.00000 27 3PZ 0.00000 0.00000 0.00000 0.00000 0.02226 28 4S 0.00066 -0.00035 -0.00507 0.00797 0.00000 29 4PX -0.00011 0.00007 0.00049 -0.00244 0.00000 30 4PY 0.00000 0.00000 0.00000 0.00000 0.00000 31 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00608 32 5D 0 0.00019 -0.00013 -0.00076 0.00057 0.00000 33 5D+1 0.00000 0.00000 0.00000 0.00000 -0.00172 34 5D-1 0.00000 0.00000 0.00000 0.00000 0.00000 35 5D+2 0.00007 -0.00015 -0.00028 0.00047 0.00000 36 5D-2 0.00000 0.00000 0.00000 0.00000 0.00000 37 3 Cl 1S -0.00011 -0.00019 0.00016 0.00022 0.00000 38 2S 0.00045 0.00063 -0.00112 -0.00118 0.00000 39 3PX 0.00003 0.00000 0.00001 0.00001 0.00000 40 3PY 0.00001 0.00002 -0.00023 -0.00026 0.00000 41 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 42 4PX 0.00018 0.00024 -0.00066 -0.00052 0.00000 43 4PY -0.00044 -0.00049 0.00164 0.00175 0.00000 44 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 45 4 Cl 1S -0.00011 0.00019 0.00016 -0.00022 0.00000 46 2S 0.00045 -0.00063 -0.00112 0.00118 0.00000 47 3PX -0.00003 0.00000 -0.00001 0.00001 0.00000 48 3PY -0.00001 0.00002 0.00023 -0.00026 0.00000 49 3PZ 0.00000 0.00000 0.00000 0.00000 0.00003 50 4PX -0.00018 0.00024 0.00066 -0.00052 0.00000 51 4PY 0.00044 -0.00049 -0.00164 0.00175 0.00000 52 4PZ 0.00000 0.00000 0.00000 0.00000 -0.00019 53 5 Cl 1S -0.00011 0.00019 0.00016 -0.00022 0.00000 54 2S 0.00045 -0.00063 -0.00112 0.00118 0.00000 55 3PX -0.00003 0.00000 -0.00001 0.00001 0.00000 56 3PY 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0.00000 0.00000 81 82 83 84 81 3PZ 0.54137 82 4PX 0.00000 0.31817 83 4PY 0.00000 0.00000 0.50435 84 4PZ 0.29867 0.00000 0.00000 0.35887 Gross orbital populations: 1 1 1 Al 1S 1.99972 2 2S 1.99563 3 2PX 1.98727 4 2PY 1.98815 5 2PZ 1.98717 6 3S 0.85533 7 3PX 0.42537 8 3PY 0.51804 9 3PZ 0.34891 10 4S -0.05147 11 4PX 0.07632 12 4PY 0.02456 13 4PZ 0.06311 14 5D 0 0.04253 15 5D+1 0.07333 16 5D-1 0.04876 17 5D+2 0.08701 18 5D-2 0.09691 19 2 Al 1S 1.99972 20 2S 1.99563 21 2PX 1.98727 22 2PY 1.98815 23 2PZ 1.98717 24 3S 0.85533 25 3PX 0.42537 26 3PY 0.51804 27 3PZ 0.34891 28 4S -0.05147 29 4PX 0.07632 30 4PY 0.02456 31 4PZ 0.06311 32 5D 0 0.04253 33 5D+1 0.07333 34 5D-1 0.04876 35 5D+2 0.08701 36 5D-2 0.09691 37 3 Cl 1S 1.16589 38 2S 0.77382 39 3PX 0.88262 40 3PY 0.82687 41 3PZ 0.90665 42 4PX 0.88577 43 4PY 0.74434 44 4PZ 0.97457 45 4 Cl 1S 1.16589 46 2S 0.77382 47 3PX 0.88262 48 3PY 0.82687 49 3PZ 0.90665 50 4PX 0.88577 51 4PY 0.74434 52 4PZ 0.97457 53 5 Cl 1S 1.16589 54 2S 0.77382 55 3PX 0.88262 56 3PY 0.82687 57 3PZ 0.90665 58 4PX 0.88577 59 4PY 0.74434 60 4PZ 0.97457 61 6 Cl 1S 1.16589 62 2S 0.77382 63 3PX 0.88262 64 3PY 0.82687 65 3PZ 0.90665 66 4PX 0.88577 67 4PY 0.74434 68 4PZ 0.97457 69 7 Br 1S 0.48304 70 2S 1.48867 71 3PX 0.88769 72 3PY 1.01386 73 3PZ 0.90895 74 4PX 0.68756 75 4PY 0.91008 76 4PZ 0.73244 77 8 Br 1S 0.48304 78 2S 1.48867 79 3PX 0.88769 80 3PY 1.01386 81 3PZ 0.90895 82 4PX 0.68756 83 4PY 0.91008 84 4PZ 0.73244 Condensed to atoms (all electrons): 1 2 3 4 5 6 1 Al 11.338556 -0.047274 0.429169 -0.003337 -0.003337 0.429169 2 Al -0.047274 11.338556 -0.003337 0.429169 0.429169 -0.003337 3 Cl 0.429169 -0.003337 6.775592 0.000000 0.000006 -0.011143 4 Cl -0.003337 0.429169 0.000000 6.775592 -0.011143 0.000006 5 Cl -0.003337 0.429169 0.000006 -0.011143 6.775592 0.000000 6 Cl 0.429169 -0.003337 -0.011143 0.000006 0.000000 6.775592 7 Br 0.211855 0.211855 -0.014878 -0.014878 -0.014878 -0.014878 8 Br 0.211855 0.211855 -0.014878 -0.014878 -0.014878 -0.014878 7 8 1 Al 0.211855 0.211855 2 Al 0.211855 0.211855 3 Cl -0.014878 -0.014878 4 Cl -0.014878 -0.014878 5 Cl -0.014878 -0.014878 6 Cl -0.014878 -0.014878 7 Br 6.794880 -0.046789 8 Br -0.046789 6.794880 Mulliken charges: 1 1 Al 0.433346 2 Al 0.433346 3 Cl -0.160530 4 Cl -0.160530 5 Cl -0.160530 6 Cl -0.160530 7 Br -0.112287 8 Br -0.112287 Sum of Mulliken charges = 0.00000 Mulliken charges with hydrogens summed into heavy atoms: 1 1 Al 0.433346 2 Al 0.433346 3 Cl -0.160530 4 Cl -0.160530 5 Cl -0.160530 6 Cl -0.160530 7 Br -0.112287 8 Br -0.112287 APT charges: 1 1 Al 1.859610 2 Al 1.859610 3 Cl -0.594235 4 Cl -0.594235 5 Cl -0.594235 6 Cl -0.594235 7 Br -0.671140 8 Br -0.671140 Sum of APT charges = 0.00000 APT charges with hydrogens summed into heavy atoms: 1 1 Al 1.859610 2 Al 1.859610 3 Cl -0.594235 4 Cl -0.594235 5 Cl -0.594235 6 Cl -0.594235 7 Br -0.671140 8 Br -0.671140 Electronic spatial extent (au): = 1781.1991 Charge= 0.0000 electrons Dipole moment (field-independent basis, Debye): X= 0.0000 Y= 0.0000 Z= 0.0000 Tot= 0.0000 Quadrupole moment (field-independent basis, Debye-Ang): XX= -116.7637 YY= -114.9619 ZZ= -100.4757 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Traceless Quadrupole moment (field-independent basis, Debye-Ang): XX= -6.0299 YY= -4.2282 ZZ= 10.2580 XY= 0.0000 XZ= 0.0000 YZ= 0.0000 Octapole moment (field-independent basis, Debye-Ang**2): XXX= 0.0000 YYY= 0.0000 ZZZ= 0.0000 XYY= 0.0000 XXY= 0.0000 XXZ= 0.0000 XZZ= 0.0000 YZZ= 0.0000 YYZ= 0.0000 XYZ= 0.0000 Hexadecapole moment (field-independent basis, Debye-Ang**3): XXXX= -2917.0958 YYYY= -1126.9437 ZZZZ= -701.9228 XXXY= 0.0000 XXXZ= 0.0000 YYYX= 0.0000 YYYZ= 0.0000 ZZZX= 0.0000 ZZZY= 0.0000 XXYY= -722.7135 XXZZ= -557.0048 YYZZ= -306.9217 XXYZ= 0.0000 YYXZ= 0.0000 ZZXY= 0.0000 N-N= 3.283389354198D+02 E-N=-1.983463002936D+03 KE= 5.148242399953D+02 Symmetry AG KE= 2.069751093259D+02 Symmetry B1G KE= 2.453911520098D+01 Symmetry B2G KE= 2.275625233298D+01 Symmetry B3G KE= 3.080749352801D+00 Symmetry AU KE= 1.734910295025D+00 Symmetry B1U KE= 2.374243756046D+01 Symmetry B2U KE= 2.580081036921D+01 Symmetry B3U KE= 2.061948555579D+02 Orbital energies and kinetic energies (alpha): 1 2 1 (AG)--O -56.167428 79.224319 2 (B3U)--O -56.167421 79.225084 3 (AG)--O -4.258435 10.836822 4 (B3U)--O -4.258430 10.838203 5 (B1U)--O -2.812062 9.814022 6 (B2G)--O -2.812062 9.814732 7 (B3U)--O -2.811520 9.805224 8 (AG)--O -2.811514 9.806410 9 (B1G)--O -2.809947 9.799757 10 (B2U)--O -2.809938 9.800922 11 (AG)--O -0.860770 0.494237 12 (B3U)--O -0.842272 0.585320 13 (AG)--O -0.833340 0.557542 14 (B1U)--O -0.832715 0.484709 15 (B2U)--O -0.830765 0.586687 16 (B1G)--O -0.830630 0.588410 17 (B3U)--O -0.497328 0.926881 18 (AG)--O -0.489590 0.859187 19 (B2G)--O -0.438827 0.705995 20 (AG)--O -0.429031 0.885709 21 (B2U)--O -0.420564 0.843287 22 (B3U)--O -0.407792 0.878485 23 (B1G)--O -0.406534 0.993295 24 (B1U)--O -0.388358 0.768496 25 (B3G)--O -0.377491 0.679729 26 (B2U)--O -0.375370 0.784751 27 (AG)--O -0.363025 0.823328 28 (B1U)--O -0.362058 0.803991 29 (B3U)--O -0.359828 0.838230 30 (AU)--O -0.353432 0.867455 31 (B2G)--O -0.352179 0.857399 32 (B1G)--O -0.346865 0.888095 33 (B3G)--O -0.343468 0.860645 34 (B2U)--O -0.340168 0.884757 35 (AG)--V -0.078224 1.301490 36 (B3U)--V -0.071952 1.671254 37 (B1U)--V -0.033798 1.020746 38 (B3U)--V 0.013910 0.847301 39 (AG)--V 0.014023 0.936795 40 (B2U)--V 0.024562 0.748071 41 (B2G)--V 0.026214 1.213645 42 (B1G)--V 0.044173 0.839361 43 (AG)--V 0.091644 0.911918 44 (B2G)--V 0.114816 0.883826 45 (B3U)--V 0.142996 1.284563 46 (B1U)--V 0.145478 1.062350 47 (B2U)--V 0.169142 1.412071 48 (AG)--V 0.179803 1.277711 49 (B1G)--V 0.192988 1.330223 50 (B3U)--V 0.216260 0.715610 51 (AG)--V 0.331011 1.215684 52 (B3G)--V 0.366655 1.262393 53 (AU)--V 0.379566 1.256897 54 (AG)--V 0.433453 1.188167 55 (B2G)--V 0.444014 1.234725 56 (B1U)--V 0.446422 1.238715 57 (B3U)--V 0.451581 1.199093 58 (B2U)--V 0.472207 1.362742 59 (B1G)--V 0.480426 1.419964 60 (B3U)--V 0.482455 1.360502 61 (B3G)--V 0.517549 1.214082 62 (AG)--V 0.525316 1.328943 63 (B1U)--V 0.563984 1.395174 64 (B2U)--V 0.590312 1.327753 65 (B2G)--V 0.604795 1.339024 66 (B3U)--V 0.641207 1.380820 67 (AU)--V 0.688099 1.608894 68 (B3G)--V 0.705733 1.629457 69 (B1G)--V 0.717569 1.659856 70 (AG)--V 0.723007 1.723665 71 (B2U)--V 0.728051 1.680538 72 (B3U)--V 0.734797 1.761429 73 (B1G)--V 0.765277 1.857141 74 (B2U)--V 0.772277 1.835962 75 (B1U)--V 0.794181 1.692380 76 (AG)--V 0.805631 1.740675 77 (B2G)--V 0.808001 1.694488 78 (B3U)--V 0.902555 1.748948 79 (B2U)--V 7.970607 2.870795 80 (AG)--V 8.222207 2.959947 81 (B1G)--V 9.284523 3.151485 82 (B3U)--V 9.312739 3.222249 83 (B1U)--V 19.008960 4.368439 84 (AG)--V 19.755541 4.447798 Total kinetic energy from orbitals= 5.148242399953D+02 Exact polarizability: 113.360 0.000 95.992 0.000 0.000 81.017 Approx polarizability: 135.595 0.000 132.754 0.000 0.000 112.614 ******************************Gaussian NBO Version 3.1****************************** N A T U R A L A T O M I C O R B I T A L A N D N A T U R A L B O N D O R B I T A L A N A L Y S I S ******************************Gaussian NBO Version 3.1****************************** /RESON / : Allow strongly delocalized NBO set Analyzing the SCF density Job title: BRIDGE 1 Storage needed: 21588 in NPA, 28558 in NBO ( 805305968 available) NATURAL POPULATIONS: Natural atomic orbital occupancies NAO Atom No lang Type(AO) Occupancy Energy ---------------------------------------------------------- 1 Al 1 S Cor( 1S) 2.00000 -55.51946 2 Al 1 S Cor( 2S) 1.99964 -4.87421 3 Al 1 S Val( 3S) 0.66227 -0.23605 4 Al 1 S Ryd( 4S) 0.00163 0.23270 5 Al 1 px Cor( 2p) 1.99993 -2.80873 6 Al 1 px Val( 3p) 0.33965 -0.02499 7 Al 1 px Ryd( 4p) 0.00645 0.22495 8 Al 1 py Cor( 2p) 1.99996 -2.80564 9 Al 1 py Val( 3p) 0.33350 0.05109 10 Al 1 py Ryd( 4p) 0.00929 0.23485 11 Al 1 pz Cor( 2p) 1.99993 -2.81032 12 Al 1 pz Val( 3p) 0.33542 -0.06429 13 Al 1 pz Ryd( 4p) 0.00671 0.17813 14 Al 1 dxy Ryd( 3d) 0.01471 0.60042 15 Al 1 dxz Ryd( 3d) 0.01215 0.52599 16 Al 1 dyz Ryd( 3d) 0.00924 0.40859 17 Al 1 dx2y2 Ryd( 3d) 0.01532 0.48898 18 Al 1 dz2 Ryd( 3d) 0.00584 0.51163 19 Al 2 S Cor( 1S) 2.00000 -55.51946 20 Al 2 S Cor( 2S) 1.99964 -4.87421 21 Al 2 S Val( 3S) 0.66227 -0.23605 22 Al 2 S Ryd( 4S) 0.00163 0.23270 23 Al 2 px Cor( 2p) 1.99993 -2.80873 24 Al 2 px Val( 3p) 0.33965 -0.02499 25 Al 2 px Ryd( 4p) 0.00645 0.22495 26 Al 2 py Cor( 2p) 1.99996 -2.80564 27 Al 2 py Val( 3p) 0.33350 0.05109 28 Al 2 py Ryd( 4p) 0.00929 0.23485 29 Al 2 pz Cor( 2p) 1.99993 -2.81032 30 Al 2 pz Val( 3p) 0.33542 -0.06429 31 Al 2 pz Ryd( 4p) 0.00671 0.17813 32 Al 2 dxy Ryd( 3d) 0.01471 0.60042 33 Al 2 dxz Ryd( 3d) 0.01215 0.52599 34 Al 2 dyz Ryd( 3d) 0.00924 0.40859 35 Al 2 dx2y2 Ryd( 3d) 0.01532 0.48898 36 Al 2 dz2 Ryd( 3d) 0.00584 0.51163 37 Cl 3 S Val( 3S) 1.88694 -0.75757 38 Cl 3 S Ryd( 4S) 0.00036 8.14714 39 Cl 3 px Val( 3p) 1.87602 -0.34825 40 Cl 3 px Ryd( 4p) 0.00025 0.86174 41 Cl 3 py Val( 3p) 1.78608 -0.36463 42 Cl 3 py Ryd( 4p) 0.00060 0.88361 43 Cl 3 pz Val( 3p) 1.91887 -0.34273 44 Cl 3 pz Ryd( 4p) 0.00026 0.73053 45 Cl 4 S Val( 3S) 1.88694 -0.75757 46 Cl 4 S Ryd( 4S) 0.00036 8.14714 47 Cl 4 px Val( 3p) 1.87602 -0.34825 48 Cl 4 px Ryd( 4p) 0.00025 0.86174 49 Cl 4 py Val( 3p) 1.78608 -0.36463 50 Cl 4 py Ryd( 4p) 0.00060 0.88361 51 Cl 4 pz Val( 3p) 1.91887 -0.34273 52 Cl 4 pz Ryd( 4p) 0.00026 0.73053 53 Cl 5 S Val( 3S) 1.88694 -0.75757 54 Cl 5 S Ryd( 4S) 0.00036 8.14714 55 Cl 5 px Val( 3p) 1.87602 -0.34825 56 Cl 5 px Ryd( 4p) 0.00025 0.86174 57 Cl 5 py Val( 3p) 1.78608 -0.36463 58 Cl 5 py Ryd( 4p) 0.00060 0.88361 59 Cl 5 pz Val( 3p) 1.91887 -0.34273 60 Cl 5 pz Ryd( 4p) 0.00026 0.73053 61 Cl 6 S Val( 3S) 1.88694 -0.75757 62 Cl 6 S Ryd( 4S) 0.00036 8.14714 63 Cl 6 px Val( 3p) 1.87602 -0.34825 64 Cl 6 px Ryd( 4p) 0.00025 0.86174 65 Cl 6 py Val( 3p) 1.78608 -0.36463 66 Cl 6 py Ryd( 4p) 0.00060 0.88361 67 Cl 6 pz Val( 3p) 1.91887 -0.34273 68 Cl 6 pz Ryd( 4p) 0.00026 0.73053 69 Br 7 S Val( 4S) 1.86647 -0.76088 70 Br 7 S Ryd( 5S) 0.00022 18.99794 71 Br 7 px Val( 4p) 1.70596 -0.37553 72 Br 7 px Ryd( 5p) 0.00015 0.70226 73 Br 7 py Val( 4p) 1.94604 -0.36124 74 Br 7 py Ryd( 5p) 0.00026 0.56293 75 Br 7 pz Val( 4p) 1.79023 -0.38259 76 Br 7 pz Ryd( 5p) 0.00020 0.59458 77 Br 8 S Val( 4S) 1.86647 -0.76088 78 Br 8 S Ryd( 5S) 0.00022 18.99794 79 Br 8 px Val( 4p) 1.70596 -0.37553 80 Br 8 px Ryd( 5p) 0.00015 0.70226 81 Br 8 py Val( 4p) 1.94604 -0.36124 82 Br 8 py Ryd( 5p) 0.00026 0.56293 83 Br 8 pz Val( 4p) 1.79023 -0.38259 84 Br 8 pz Ryd( 5p) 0.00020 0.59458 [ 96 electrons found in the effective core potential] Summary of Natural Population Analysis: Natural Population Natural ----------------------------------------------- Atom No Charge Core Valence Rydberg Total ----------------------------------------------------------------------- Al 1 1.24834 9.99947 1.67084 0.08135 11.75166 Al 2 1.24834 9.99947 1.67084 0.08135 11.75166 Cl 3 -0.46941 10.00000 7.46792 0.00148 17.46941 Cl 4 -0.46941 10.00000 7.46792 0.00148 17.46941 Cl 5 -0.46941 10.00000 7.46792 0.00148 17.46941 Cl 6 -0.46941 10.00000 7.46792 0.00148 17.46941 Br 7 -0.30953 28.00000 7.30869 0.00083 35.30953 Br 8 -0.30953 28.00000 7.30869 0.00083 35.30953 ======================================================================= * Total * 0.00000 115.99895 47.83076 0.17030 164.00000 Natural Population -------------------------------------------------------- Effective Core 96.00000 Core 19.99895 ( 99.9947% of 20) Valence 47.83076 ( 99.6474% of 48) Natural Minimal Basis 163.82970 ( 99.8962% of 164) Natural Rydberg Basis 0.17030 ( 0.1038% of 164) -------------------------------------------------------- Atom No Natural Electron Configuration ---------------------------------------------------------------------------- Al 1 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Al 2 [core]3S( 0.66)3p( 1.01)3d( 0.06)4p( 0.02) Cl 3 [core]3S( 1.89)3p( 5.58) Cl 4 [core]3S( 1.89)3p( 5.58) Cl 5 [core]3S( 1.89)3p( 5.58) Cl 6 [core]3S( 1.89)3p( 5.58) Br 7 [core]4S( 1.87)4p( 5.44) Br 8 [core]4S( 1.87)4p( 5.44) NATURAL BOND ORBITAL ANALYSIS: Occupancies Lewis Structure Low High Occ. ------------------- ----------------- occ occ Cycle Thresh. Lewis Non-Lewis CR BD 3C LP (L) (NL) Dev ============================================================================= 1(1) 1.90 162.87233 1.12767 10 8 0 16 0 4 0.05 ----------------------------------------------------------------------------- Structure accepted: No low occupancy Lewis orbitals -------------------------------------------------------- Effective Core 96.00000 Core 19.99893 ( 99.995% of 20) Valence Lewis 46.87340 ( 97.653% of 48) ================== ============================ Total Lewis 162.87233 ( 99.312% of 164) ----------------------------------------------------- Valence non-Lewis 0.92786 ( 0.566% of 164) Rydberg non-Lewis 0.19981 ( 0.122% of 164) ================== ============================ Total non-Lewis 1.12767 ( 0.688% of 164) -------------------------------------------------------- (Occupancy) Bond orbital/ Coefficients/ Hybrids --------------------------------------------------------------------------------- 1. (1.97352) BD ( 1)Al 1 -Cl 3 ( 17.37%) 0.4168*Al 1 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 0.0000 0.0000 -0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 3 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 0.4290 0.0077 -0.7338 -0.0173 0.0000 0.0000 2. (1.97352) BD ( 1)Al 1 -Cl 6 ( 17.37%) 0.4168*Al 1 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0000 0.0000 0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 0.4290 0.0077 0.7338 0.0173 0.0000 0.0000 3. (1.95992) BD ( 1)Al 1 -Br 7 ( 14.73%) 0.3838*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4459 -0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 -0.0002 -0.6893 -0.0593 0.0000 -0.1461 0.0000 -0.0832 -0.0531 ( 85.27%) 0.9234*Br 7 s( 18.70%)p 4.35( 81.30%) -0.4324 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5594 0.0056 4. (1.95992) BD ( 1)Al 1 -Br 8 ( 14.73%) 0.3838*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4459 -0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 0.0002 0.6893 0.0593 0.0000 0.1461 0.0000 -0.0832 -0.0531 ( 85.27%) 0.9234*Br 8 s( 18.70%)p 4.35( 81.30%) -0.4324 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5594 -0.0056 5. (1.97352) BD ( 1)Al 2 -Cl 4 ( 17.37%) 0.4168*Al 2 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0000 0.0000 -0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 4 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4290 -0.0077 0.7338 0.0173 0.0000 0.0000 6. (1.97352) BD ( 1)Al 2 -Cl 5 ( 17.37%) 0.4168*Al 2 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 0.6928 0.0523 0.0000 0.0000 0.0000 0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 82.63%) 0.9090*Cl 5 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4290 -0.0077 -0.7338 -0.0173 0.0000 0.0000 7. (1.95992) BD ( 1)Al 2 -Br 7 ( 14.73%) 0.3838*Al 2 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 0.0002 0.6893 0.0593 0.0000 -0.1461 0.0000 0.0832 0.0531 ( 85.27%) 0.9234*Br 7 s( 18.70%)p 4.35( 81.30%) 0.4324 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5594 -0.0056 8. (1.95992) BD ( 1)Al 2 -Br 8 ( 14.73%) 0.3838*Al 2 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 -0.0002 -0.6893 -0.0593 0.0000 0.1461 0.0000 0.0832 0.0531 ( 85.27%) 0.9234*Br 8 s( 18.70%)p 4.35( 81.30%) 0.4324 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5594 0.0056 9. (2.00000) CR ( 1)Al 1 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 10. (1.99964) CR ( 2)Al 1 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 11. (1.99994) CR ( 3)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 1.0000 0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 12. (1.99997) CR ( 4)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 13. (1.99993) CR ( 5)Al 1 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 -0.0001 0.0000 0.0000 0.0000 14. (2.00000) CR ( 1)Al 2 s(100.00%) 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 15. (1.99964) CR ( 2)Al 2 s(100.00%)p 0.00( 0.00%)d 0.00( 0.00%) 0.0000 1.0000 0.0007 0.0000 0.0000 -0.0008 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0001 0.0001 16. (1.99994) CR ( 3)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0002 0.0000 -1.0000 -0.0002 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 17. (1.99997) CR ( 4)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 18. (1.99993) CR ( 5)Al 2 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0003 0.0000 0.0000 0.0001 0.0000 0.0000 0.0000 19. (1.97942) LP ( 1)Cl 3 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 -0.2399 -0.0015 0.4693 0.0031 0.0000 0.0000 20. (1.92433) LP ( 2)Cl 3 s( 0.06%)p99.99( 99.94%) 0.0253 -0.0001 -0.8708 0.0058 -0.4910 0.0032 0.0000 0.0000 21. (1.91902) LP ( 3)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0088 22. (1.97942) LP ( 1)Cl 4 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2399 0.0015 -0.4693 -0.0031 0.0000 0.0000 23. (1.92433) LP ( 2)Cl 4 s( 0.06%)p99.99( 99.94%) 0.0253 -0.0001 0.8708 -0.0058 0.4910 -0.0032 0.0000 0.0000 24. (1.91902) LP ( 3)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0088 25. (1.97942) LP ( 1)Cl 5 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 0.2399 0.0015 0.4693 0.0031 0.0000 0.0000 26. (1.92433) LP ( 2)Cl 5 s( 0.06%)p99.99( 99.94%) 0.0253 -0.0001 0.8708 -0.0058 -0.4910 0.0032 0.0000 0.0000 27. (1.91902) LP ( 3)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0088 28. (1.97942) LP ( 1)Cl 6 s( 72.22%)p 0.38( 27.78%) 0.8498 -0.0046 -0.2399 -0.0015 -0.4693 -0.0031 0.0000 0.0000 29. (1.92433) LP ( 2)Cl 6 s( 0.06%)p99.99( 99.94%) 0.0253 -0.0001 -0.8708 0.0058 0.4910 -0.0032 0.0000 0.0000 30. (1.91902) LP ( 3)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0088 31. (1.97821) LP ( 1)Br 7 s( 62.60%)p 0.60( 37.40%) 0.7912 0.0035 0.0000 0.0000 0.0000 0.0000 0.6116 -0.0008 32. (1.94605) LP ( 2)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 0.0000 0.0000 33. (1.97821) LP ( 1)Br 8 s( 62.60%)p 0.60( 37.40%) 0.7912 0.0035 0.0000 0.0000 0.0000 0.0000 -0.6116 0.0008 34. (1.94605) LP ( 2)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 1.0000 -0.0021 0.0000 0.0000 35. (0.02767) RY*( 1)Al 1 s( 0.14%)p99.99( 25.29%)d99.99( 74.57%) 0.0000 0.0000 0.0374 0.0045 0.0000 -0.2055 0.4590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8085 0.3034 36. (0.02510) RY*( 2)Al 1 s( 0.00%)p 1.00( 30.27%)d 2.30( 69.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.2204 0.5041 0.0000 0.8351 0.0000 0.0000 0.0000 37. (0.02237) RY*( 3)Al 1 s( 0.00%)p 1.00( 36.13%)d 1.77( 63.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1946 -0.5687 0.0000 0.0000 0.0000 0.7992 0.0000 0.0000 0.0000 0.0000 38. (0.00924) RY*( 4)Al 1 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 39. (0.00442) RY*( 5)Al 1 s( 0.00%)p 1.00( 67.33%)d 0.49( 32.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8192 0.0000 0.0000 0.0000 0.5716 0.0000 0.0000 0.0000 0.0000 40. (0.00377) RY*( 6)Al 1 s( 9.79%)p 2.11( 20.61%)d 7.11( 69.60%) 0.0000 0.0000 0.0159 0.3125 0.0000 -0.0293 0.4530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5138 0.6573 41. (0.00263) RY*( 7)Al 1 s( 0.00%)p 1.00( 74.00%)d 0.35( 26.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0342 0.8596 0.0000 -0.5099 0.0000 0.0000 0.0000 42. (0.00205) RY*( 8)Al 1 s( 4.40%)p11.06( 48.67%)d10.67( 46.93%) 0.0000 0.0000 -0.0182 0.2090 0.0000 0.0633 0.6948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1259 -0.6734 43. (0.00104) RY*( 9)Al 1 s( 85.76%)p 0.12( 9.98%)d 0.05( 4.26%) 0.0000 0.0000 -0.0057 0.9261 0.0000 -0.0374 -0.3136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1920 -0.0755 44. (0.02767) RY*( 1)Al 2 s( 0.14%)p99.99( 25.29%)d99.99( 74.57%) 0.0000 0.0000 0.0374 0.0045 0.0000 0.2055 -0.4590 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.8085 0.3034 45. (0.02510) RY*( 2)Al 2 s( 0.00%)p 1.00( 30.27%)d 2.30( 69.73%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.2204 -0.5041 0.0000 0.8351 0.0000 0.0000 0.0000 46. (0.02237) RY*( 3)Al 2 s( 0.00%)p 1.00( 36.13%)d 1.77( 63.87%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1946 0.5687 0.0000 0.0000 0.0000 0.7992 0.0000 0.0000 0.0000 0.0000 47. (0.00924) RY*( 4)Al 2 s( 0.00%)p 0.00( 0.00%)d 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 1.0000 0.0000 0.0000 48. (0.00442) RY*( 5)Al 2 s( 0.00%)p 1.00( 67.33%)d 0.49( 32.67%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0466 0.8192 0.0000 0.0000 0.0000 -0.5716 0.0000 0.0000 0.0000 0.0000 49. (0.00377) RY*( 6)Al 2 s( 9.79%)p 2.11( 20.61%)d 7.11( 69.60%) 0.0000 0.0000 0.0159 0.3125 0.0000 0.0293 -0.4530 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.5138 0.6573 50. (0.00263) RY*( 7)Al 2 s( 0.00%)p 1.00( 74.00%)d 0.35( 26.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0342 0.8596 0.0000 0.5099 0.0000 0.0000 0.0000 51. (0.00205) RY*( 8)Al 2 s( 4.40%)p11.06( 48.67%)d10.67( 46.93%) 0.0000 0.0000 -0.0182 0.2090 0.0000 -0.0633 -0.6948 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 -0.1259 -0.6734 52. (0.00104) RY*( 9)Al 2 s( 85.76%)p 0.12( 9.98%)d 0.05( 4.26%) 0.0000 0.0000 -0.0057 0.9261 0.0000 0.0374 0.3136 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.1920 -0.0755 53. (0.00025) RY*( 1)Cl 3 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 -0.0005 -0.3981 -0.0014 0.3637 0.0000 0.0000 54. (0.00012) RY*( 2)Cl 3 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 1.0000 55. (0.00007) RY*( 3)Cl 3 s( 0.42%)p99.99( 99.58%) 56. (0.00004) RY*( 4)Cl 3 s( 28.65%)p 2.49( 71.35%) 57. (0.00025) RY*( 1)Cl 4 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 0.0005 0.3981 0.0014 -0.3637 0.0000 0.0000 58. (0.00012) RY*( 2)Cl 4 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 1.0000 59. (0.00007) RY*( 3)Cl 4 s( 0.42%)p99.99( 99.58%) 60. (0.00004) RY*( 4)Cl 4 s( 28.65%)p 2.49( 71.35%) 61. (0.00025) RY*( 1)Cl 5 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 0.0005 0.3981 -0.0014 0.3637 0.0000 0.0000 62. (0.00012) RY*( 2)Cl 5 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 1.0000 63. (0.00007) RY*( 3)Cl 5 s( 0.42%)p99.99( 99.58%) 64. (0.00004) RY*( 4)Cl 5 s( 28.65%)p 2.49( 71.35%) 65. (0.00025) RY*( 1)Cl 6 s( 70.93%)p 0.41( 29.07%) 0.0031 0.8422 -0.0005 -0.3981 0.0014 -0.3637 0.0000 0.0000 66. (0.00012) RY*( 2)Cl 6 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0000 0.0000 0.0088 1.0000 67. (0.00007) RY*( 3)Cl 6 s( 0.42%)p99.99( 99.58%) 68. (0.00004) RY*( 4)Cl 6 s( 28.65%)p 2.49( 71.35%) 69. (0.00027) RY*( 1)Br 7 s( 55.66%)p 0.80( 44.34%) -0.0039 0.7460 0.0000 0.0000 0.0000 0.0000 -0.0001 -0.6659 70. (0.00025) RY*( 2)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0021 1.0000 0.0000 0.0000 71. (0.00015) RY*( 3)Br 7 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0023 1.0000 0.0000 0.0000 0.0000 0.0000 72. (0.00001) RY*( 4)Br 7 s( 44.34%)p 1.26( 55.66%) 73. (0.00027) RY*( 1)Br 8 s( 55.66%)p 0.80( 44.34%) -0.0039 0.7460 0.0000 0.0000 0.0000 0.0000 0.0001 0.6659 74. (0.00025) RY*( 2)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0000 0.0000 0.0021 1.0000 0.0000 0.0000 75. (0.00015) RY*( 3)Br 8 s( 0.00%)p 1.00(100.00%) 0.0000 0.0000 0.0023 1.0000 0.0000 0.0000 0.0000 0.0000 76. (0.00001) RY*( 4)Br 8 s( 44.34%)p 1.26( 55.66%) 77. (0.08910) BD*( 1)Al 1 -Cl 3 ( 82.63%) 0.9090*Al 1 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 0.6928 0.0523 0.0000 0.0000 0.0000 -0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 3 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 0.4290 0.0077 -0.7338 -0.0173 0.0000 0.0000 78. (0.08910) BD*( 1)Al 1 -Cl 6 ( 82.63%) 0.9090*Al 1 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 -0.4304 -0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0000 0.0000 0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 6 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 0.4290 0.0077 0.7338 0.0173 0.0000 0.0000 79. (0.14287) BD*( 1)Al 1 -Br 7 ( 85.27%) 0.9234*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4459 -0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 -0.0002 -0.6893 -0.0593 0.0000 -0.1461 0.0000 -0.0832 -0.0531 ( 14.73%) -0.3838*Br 7 s( 18.70%)p 4.35( 81.30%) -0.4324 0.0028 0.7071 -0.0017 0.0000 0.0000 0.5594 0.0056 80. (0.14287) BD*( 1)Al 1 -Br 8 ( 85.27%) 0.9234*Al 1 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 0.0008 -0.4459 -0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 0.0002 0.6893 0.0593 0.0000 0.1461 0.0000 -0.0832 -0.0531 ( 14.73%) -0.3838*Br 8 s( 18.70%)p 4.35( 81.30%) -0.4324 0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5594 -0.0056 81. (0.08910) BD*( 1)Al 2 -Cl 4 ( 82.63%) 0.9090*Al 2 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 -0.6928 -0.0523 0.0000 0.0000 0.0000 -0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 4 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4290 -0.0077 0.7338 0.0173 0.0000 0.0000 82. (0.08910) BD*( 1)Al 2 -Cl 5 ( 82.63%) 0.9090*Al 2 s( 30.03%)p 2.23( 66.89%)d 0.10( 3.08%) 0.0000 0.0000 0.5479 -0.0122 0.0000 0.4304 0.0312 0.0000 0.6928 0.0523 0.0000 0.0000 0.0000 0.1315 0.0000 0.0000 -0.0889 -0.0747 ( 17.37%) -0.4168*Cl 5 s( 27.72%)p 2.61( 72.28%) 0.5264 0.0083 -0.4290 -0.0077 -0.7338 -0.0173 0.0000 0.0000 83. (0.14287) BD*( 1)Al 2 -Br 7 ( 85.27%) 0.9234*Al 2 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 0.0002 0.6893 0.0593 0.0000 -0.1461 0.0000 0.0832 0.0531 ( 14.73%) -0.3838*Br 7 s( 18.70%)p 4.35( 81.30%) 0.4324 -0.0028 0.7071 -0.0017 0.0000 0.0000 -0.5594 -0.0056 84. (0.14287) BD*( 1)Al 2 -Br 8 ( 85.27%) 0.9234*Al 2 s( 19.92%)p 3.86( 76.97%)d 0.16( 3.11%) 0.0000 -0.0008 0.4459 0.0194 0.0002 -0.5390 -0.0232 0.0000 0.0000 0.0000 -0.0002 -0.6893 -0.0593 0.0000 0.1461 0.0000 0.0832 0.0531 ( 14.73%) -0.3838*Br 8 s( 18.70%)p 4.35( 81.30%) 0.4324 -0.0028 0.7071 -0.0017 0.0000 0.0000 0.5594 0.0056 NHO Directionality and "Bond Bending" (deviations from line of nuclear centers) [Thresholds for printing: angular deviation > 1.0 degree] hybrid p-character > 25.0% orbital occupancy > 0.10e Line of Centers Hybrid 1 Hybrid 2 --------------- ------------------- ------------------ NBO Theta Phi Theta Phi Dev Theta Phi Dev ======================================================================================== 1. BD ( 1)Al 1 -Cl 3 90.0 119.4 90.0 121.8 2.3 -- -- -- 2. BD ( 1)Al 1 -Cl 6 90.0 240.6 90.0 238.2 2.3 -- -- -- 3. BD ( 1)Al 1 -Br 7 44.0 0.0 36.9 0.0 7.1 128.7 180.0 7.3 4. BD ( 1)Al 1 -Br 8 136.0 0.0 143.1 0.0 7.1 51.3 180.0 7.3 5. BD ( 1)Al 2 -Cl 4 90.0 299.4 90.0 301.8 2.3 -- -- -- 6. BD ( 1)Al 2 -Cl 5 90.0 60.6 90.0 58.2 2.3 -- -- -- 7. BD ( 1)Al 2 -Br 7 44.0 180.0 36.9 180.0 7.1 128.7 0.0 7.3 8. BD ( 1)Al 2 -Br 8 136.0 180.0 143.1 180.0 7.1 51.3 0.0 7.3 19. LP ( 1)Cl 3 -- -- 90.0 117.1 -- -- -- -- 20. LP ( 2)Cl 3 -- -- 90.0 209.4 -- -- -- -- 21. LP ( 3)Cl 3 -- -- 0.0 0.0 -- -- -- -- 22. LP ( 1)Cl 4 -- -- 90.0 297.1 -- -- -- -- 23. LP ( 2)Cl 4 -- -- 90.0 29.4 -- -- -- -- 24. LP ( 3)Cl 4 -- -- 0.0 0.0 -- -- -- -- 25. LP ( 1)Cl 5 -- -- 90.0 62.9 -- -- -- -- 26. LP ( 2)Cl 5 -- -- 90.0 330.6 -- -- -- -- 27. LP ( 3)Cl 5 -- -- 0.0 0.0 -- -- -- -- 28. LP ( 1)Cl 6 -- -- 90.0 242.9 -- -- -- -- 29. LP ( 2)Cl 6 -- -- 90.0 150.6 -- -- -- -- 30. LP ( 3)Cl 6 -- -- 0.0 0.0 -- -- -- -- 31. LP ( 1)Br 7 -- -- 0.0 0.0 -- -- -- -- 32. LP ( 2)Br 7 -- -- 90.0 90.0 -- -- -- -- 33. LP ( 1)Br 8 -- -- 180.0 0.0 -- -- -- -- 34. LP ( 2)Br 8 -- -- 90.0 90.0 -- -- -- -- 79. BD*( 1)Al 1 -Br 7 44.0 0.0 36.9 0.0 7.1 128.7 180.0 7.3 80. BD*( 1)Al 1 -Br 8 136.0 0.0 143.1 0.0 7.1 51.3 180.0 7.3 83. BD*( 1)Al 2 -Br 7 44.0 180.0 36.9 180.0 7.1 128.7 0.0 7.3 84. BD*( 1)Al 2 -Br 8 136.0 180.0 143.1 180.0 7.1 51.3 0.0 7.3 Second Order Perturbation Theory Analysis of Fock Matrix in NBO Basis Threshold for printing: 0.50 kcal/mol E(2) E(j)-E(i) F(i,j) Donor NBO (i) Acceptor NBO (j) kcal/mol a.u. a.u. =================================================================================================== within unit 1 1. BD ( 1)Al 1 -Cl 3 / 78. BD*( 1)Al 1 -Cl 6 1.91 0.74 0.034 1. BD ( 1)Al 1 -Cl 3 / 79. BD*( 1)Al 1 -Br 7 2.31 0.62 0.035 1. BD ( 1)Al 1 -Cl 3 / 80. BD*( 1)Al 1 -Br 8 2.31 0.62 0.035 2. BD ( 1)Al 1 -Cl 6 / 77. BD*( 1)Al 1 -Cl 3 1.91 0.74 0.034 2. BD ( 1)Al 1 -Cl 6 / 79. BD*( 1)Al 1 -Br 7 2.31 0.62 0.035 2. BD ( 1)Al 1 -Cl 6 / 80. BD*( 1)Al 1 -Br 8 2.31 0.62 0.035 3. BD ( 1)Al 1 -Br 7 / 44. RY*( 1)Al 2 0.61 1.05 0.023 3. BD ( 1)Al 1 -Br 7 / 49. RY*( 6)Al 2 0.72 0.90 0.023 3. BD ( 1)Al 1 -Br 7 / 77. BD*( 1)Al 1 -Cl 3 1.98 0.65 0.033 3. BD ( 1)Al 1 -Br 7 / 78. BD*( 1)Al 1 -Cl 6 1.98 0.65 0.033 3. BD ( 1)Al 1 -Br 7 / 80. BD*( 1)Al 1 -Br 8 3.10 0.53 0.037 3. BD ( 1)Al 1 -Br 7 / 81. BD*( 1)Al 2 -Cl 4 0.68 0.65 0.019 3. BD ( 1)Al 1 -Br 7 / 82. BD*( 1)Al 2 -Cl 5 0.68 0.65 0.019 3. BD ( 1)Al 1 -Br 7 / 83. BD*( 1)Al 2 -Br 7 0.67 0.53 0.017 3. BD ( 1)Al 1 -Br 7 / 84. BD*( 1)Al 2 -Br 8 2.17 0.53 0.031 4. BD ( 1)Al 1 -Br 8 / 44. RY*( 1)Al 2 0.61 1.05 0.023 4. BD ( 1)Al 1 -Br 8 / 49. RY*( 6)Al 2 0.72 0.90 0.023 4. BD ( 1)Al 1 -Br 8 / 77. BD*( 1)Al 1 -Cl 3 1.98 0.65 0.033 4. BD ( 1)Al 1 -Br 8 / 78. BD*( 1)Al 1 -Cl 6 1.98 0.65 0.033 4. BD ( 1)Al 1 -Br 8 / 79. BD*( 1)Al 1 -Br 7 3.10 0.53 0.037 4. BD ( 1)Al 1 -Br 8 / 81. BD*( 1)Al 2 -Cl 4 0.68 0.65 0.019 4. BD ( 1)Al 1 -Br 8 / 82. BD*( 1)Al 2 -Cl 5 0.68 0.65 0.019 4. BD ( 1)Al 1 -Br 8 / 83. BD*( 1)Al 2 -Br 7 2.17 0.53 0.031 4. BD ( 1)Al 1 -Br 8 / 84. BD*( 1)Al 2 -Br 8 0.67 0.53 0.017 5. BD ( 1)Al 2 -Cl 4 / 82. BD*( 1)Al 2 -Cl 5 1.91 0.74 0.034 5. BD ( 1)Al 2 -Cl 4 / 83. BD*( 1)Al 2 -Br 7 2.31 0.62 0.035 5. BD ( 1)Al 2 -Cl 4 / 84. BD*( 1)Al 2 -Br 8 2.31 0.62 0.035 6. BD ( 1)Al 2 -Cl 5 / 81. BD*( 1)Al 2 -Cl 4 1.91 0.74 0.034 6. BD ( 1)Al 2 -Cl 5 / 83. BD*( 1)Al 2 -Br 7 2.31 0.62 0.035 6. BD ( 1)Al 2 -Cl 5 / 84. BD*( 1)Al 2 -Br 8 2.31 0.62 0.035 7. BD ( 1)Al 2 -Br 7 / 35. RY*( 1)Al 1 0.61 1.05 0.023 7. BD ( 1)Al 2 -Br 7 / 40. RY*( 6)Al 1 0.72 0.90 0.023 7. BD ( 1)Al 2 -Br 7 / 77. BD*( 1)Al 1 -Cl 3 0.68 0.65 0.019 7. BD ( 1)Al 2 -Br 7 / 78. BD*( 1)Al 1 -Cl 6 0.68 0.65 0.019 7. BD ( 1)Al 2 -Br 7 / 79. BD*( 1)Al 1 -Br 7 0.67 0.53 0.017 7. BD ( 1)Al 2 -Br 7 / 80. BD*( 1)Al 1 -Br 8 2.17 0.53 0.031 7. BD ( 1)Al 2 -Br 7 / 81. BD*( 1)Al 2 -Cl 4 1.98 0.65 0.033 7. BD ( 1)Al 2 -Br 7 / 82. BD*( 1)Al 2 -Cl 5 1.98 0.65 0.033 7. BD ( 1)Al 2 -Br 7 / 84. BD*( 1)Al 2 -Br 8 3.10 0.53 0.037 8. BD ( 1)Al 2 -Br 8 / 35. RY*( 1)Al 1 0.61 1.05 0.023 8. BD ( 1)Al 2 -Br 8 / 40. RY*( 6)Al 1 0.72 0.90 0.023 8. BD ( 1)Al 2 -Br 8 / 77. BD*( 1)Al 1 -Cl 3 0.68 0.65 0.019 8. BD ( 1)Al 2 -Br 8 / 78. BD*( 1)Al 1 -Cl 6 0.68 0.65 0.019 8. BD ( 1)Al 2 -Br 8 / 79. BD*( 1)Al 1 -Br 7 2.17 0.53 0.031 8. BD ( 1)Al 2 -Br 8 / 80. BD*( 1)Al 1 -Br 8 0.67 0.53 0.017 8. BD ( 1)Al 2 -Br 8 / 81. BD*( 1)Al 2 -Cl 4 1.98 0.65 0.033 8. BD ( 1)Al 2 -Br 8 / 82. BD*( 1)Al 2 -Cl 5 1.98 0.65 0.033 8. BD ( 1)Al 2 -Br 8 / 83. BD*( 1)Al 2 -Br 7 3.10 0.53 0.037 10. CR ( 2)Al 1 / 83. BD*( 1)Al 2 -Br 7 0.65 4.87 0.052 10. CR ( 2)Al 1 / 84. BD*( 1)Al 2 -Br 8 0.65 4.87 0.052 15. CR ( 2)Al 2 / 79. BD*( 1)Al 1 -Br 7 0.65 4.87 0.052 15. CR ( 2)Al 2 / 80. BD*( 1)Al 1 -Br 8 0.65 4.87 0.052 19. LP ( 1)Cl 3 / 35. RY*( 1)Al 1 0.55 1.14 0.022 19. LP ( 1)Cl 3 / 37. RY*( 3)Al 1 2.03 1.19 0.044 19. LP ( 1)Cl 3 / 39. RY*( 5)Al 1 0.59 0.90 0.021 19. LP ( 1)Cl 3 / 53. RY*( 1)Cl 3 0.84 7.92 0.073 19. LP ( 1)Cl 3 / 56. RY*( 4)Cl 3 0.52 2.47 0.032 19. LP ( 1)Cl 3 / 78. BD*( 1)Al 1 -Cl 6 1.11 0.75 0.026 20. LP ( 2)Cl 3 / 35. RY*( 1)Al 1 3.15 0.84 0.047 20. LP ( 2)Cl 3 / 37. RY*( 3)Al 1 1.07 0.90 0.028 20. LP ( 2)Cl 3 / 65. RY*( 1)Cl 6 0.83 7.63 0.072 20. LP ( 2)Cl 3 / 68. RY*( 4)Cl 6 0.53 2.18 0.031 20. LP ( 2)Cl 3 / 78. BD*( 1)Al 1 -Cl 6 7.90 0.45 0.053 20. LP ( 2)Cl 3 / 79. BD*( 1)Al 1 -Br 7 3.32 0.33 0.030 20. LP ( 2)Cl 3 / 80. BD*( 1)Al 1 -Br 8 3.32 0.33 0.030 21. LP ( 3)Cl 3 / 36. RY*( 2)Al 1 2.05 0.79 0.036 21. LP ( 3)Cl 3 / 38. RY*( 4)Al 1 1.81 0.75 0.034 21. LP ( 3)Cl 3 / 79. BD*( 1)Al 1 -Br 7 6.85 0.33 0.043 21. LP ( 3)Cl 3 / 80. BD*( 1)Al 1 -Br 8 6.85 0.33 0.043 22. LP ( 1)Cl 4 / 44. RY*( 1)Al 2 0.55 1.14 0.022 22. LP ( 1)Cl 4 / 46. RY*( 3)Al 2 2.03 1.19 0.044 22. LP ( 1)Cl 4 / 48. RY*( 5)Al 2 0.59 0.90 0.021 22. LP ( 1)Cl 4 / 57. RY*( 1)Cl 4 0.84 7.92 0.073 22. LP ( 1)Cl 4 / 60. RY*( 4)Cl 4 0.52 2.47 0.032 22. LP ( 1)Cl 4 / 82. BD*( 1)Al 2 -Cl 5 1.11 0.75 0.026 23. LP ( 2)Cl 4 / 44. RY*( 1)Al 2 3.15 0.84 0.047 23. LP ( 2)Cl 4 / 46. RY*( 3)Al 2 1.07 0.90 0.028 23. LP ( 2)Cl 4 / 61. RY*( 1)Cl 5 0.83 7.63 0.072 23. LP ( 2)Cl 4 / 64. RY*( 4)Cl 5 0.53 2.18 0.031 23. LP ( 2)Cl 4 / 82. BD*( 1)Al 2 -Cl 5 7.90 0.45 0.053 23. LP ( 2)Cl 4 / 83. BD*( 1)Al 2 -Br 7 3.32 0.33 0.030 23. LP ( 2)Cl 4 / 84. BD*( 1)Al 2 -Br 8 3.32 0.33 0.030 24. LP ( 3)Cl 4 / 45. RY*( 2)Al 2 2.05 0.79 0.036 24. LP ( 3)Cl 4 / 47. RY*( 4)Al 2 1.81 0.75 0.034 24. LP ( 3)Cl 4 / 83. BD*( 1)Al 2 -Br 7 6.85 0.33 0.043 24. LP ( 3)Cl 4 / 84. BD*( 1)Al 2 -Br 8 6.85 0.33 0.043 25. LP ( 1)Cl 5 / 44. RY*( 1)Al 2 0.55 1.14 0.022 25. LP ( 1)Cl 5 / 46. RY*( 3)Al 2 2.03 1.19 0.044 25. LP ( 1)Cl 5 / 48. RY*( 5)Al 2 0.59 0.90 0.021 25. LP ( 1)Cl 5 / 61. RY*( 1)Cl 5 0.84 7.92 0.073 25. LP ( 1)Cl 5 / 64. RY*( 4)Cl 5 0.52 2.47 0.032 25. LP ( 1)Cl 5 / 81. BD*( 1)Al 2 -Cl 4 1.11 0.75 0.026 26. LP ( 2)Cl 5 / 44. RY*( 1)Al 2 3.15 0.84 0.047 26. LP ( 2)Cl 5 / 46. RY*( 3)Al 2 1.07 0.90 0.028 26. LP ( 2)Cl 5 / 57. RY*( 1)Cl 4 0.83 7.63 0.072 26. LP ( 2)Cl 5 / 60. RY*( 4)Cl 4 0.53 2.18 0.031 26. LP ( 2)Cl 5 / 81. BD*( 1)Al 2 -Cl 4 7.90 0.45 0.053 26. LP ( 2)Cl 5 / 83. BD*( 1)Al 2 -Br 7 3.32 0.33 0.030 26. LP ( 2)Cl 5 / 84. BD*( 1)Al 2 -Br 8 3.32 0.33 0.030 27. LP ( 3)Cl 5 / 45. RY*( 2)Al 2 2.05 0.79 0.036 27. LP ( 3)Cl 5 / 47. RY*( 4)Al 2 1.81 0.75 0.034 27. LP ( 3)Cl 5 / 83. BD*( 1)Al 2 -Br 7 6.85 0.33 0.043 27. LP ( 3)Cl 5 / 84. BD*( 1)Al 2 -Br 8 6.85 0.33 0.043 28. LP ( 1)Cl 6 / 35. RY*( 1)Al 1 0.55 1.14 0.022 28. LP ( 1)Cl 6 / 37. RY*( 3)Al 1 2.03 1.19 0.044 28. LP ( 1)Cl 6 / 39. RY*( 5)Al 1 0.59 0.90 0.021 28. LP ( 1)Cl 6 / 65. RY*( 1)Cl 6 0.84 7.92 0.073 28. LP ( 1)Cl 6 / 68. RY*( 4)Cl 6 0.52 2.47 0.032 28. LP ( 1)Cl 6 / 77. BD*( 1)Al 1 -Cl 3 1.11 0.75 0.026 29. LP ( 2)Cl 6 / 35. RY*( 1)Al 1 3.15 0.84 0.047 29. LP ( 2)Cl 6 / 37. RY*( 3)Al 1 1.07 0.90 0.028 29. LP ( 2)Cl 6 / 53. RY*( 1)Cl 3 0.83 7.63 0.072 29. LP ( 2)Cl 6 / 56. RY*( 4)Cl 3 0.53 2.18 0.031 29. LP ( 2)Cl 6 / 77. BD*( 1)Al 1 -Cl 3 7.90 0.45 0.053 29. LP ( 2)Cl 6 / 79. BD*( 1)Al 1 -Br 7 3.32 0.33 0.030 29. LP ( 2)Cl 6 / 80. BD*( 1)Al 1 -Br 8 3.32 0.33 0.030 30. LP ( 3)Cl 6 / 36. RY*( 2)Al 1 2.05 0.79 0.036 30. LP ( 3)Cl 6 / 38. RY*( 4)Al 1 1.81 0.75 0.034 30. LP ( 3)Cl 6 / 79. BD*( 1)Al 1 -Br 7 6.85 0.33 0.043 30. LP ( 3)Cl 6 / 80. BD*( 1)Al 1 -Br 8 6.85 0.33 0.043 31. LP ( 1)Br 7 / 36. RY*( 2)Al 1 1.57 1.06 0.036 31. LP ( 1)Br 7 / 45. RY*( 2)Al 2 1.57 1.06 0.036 31. LP ( 1)Br 7 / 69. RY*( 1)Br 7 1.01 12.65 0.102 31. LP ( 1)Br 7 / 72. RY*( 4)Br 7 0.93 8.16 0.078 32. LP ( 2)Br 7 / 37. RY*( 3)Al 1 0.98 0.92 0.027 32. LP ( 2)Br 7 / 46. RY*( 3)Al 2 0.98 0.92 0.027 32. LP ( 2)Br 7 / 53. RY*( 1)Cl 3 0.59 7.65 0.061 32. LP ( 2)Br 7 / 57. RY*( 1)Cl 4 0.59 7.65 0.061 32. LP ( 2)Br 7 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 32. LP ( 2)Br 7 / 65. RY*( 1)Cl 6 0.59 7.65 0.061 32. LP ( 2)Br 7 / 77. BD*( 1)Al 1 -Cl 3 3.53 0.47 0.037 32. LP ( 2)Br 7 / 78. BD*( 1)Al 1 -Cl 6 3.53 0.47 0.037 32. LP ( 2)Br 7 / 81. BD*( 1)Al 2 -Cl 4 3.53 0.47 0.037 32. LP ( 2)Br 7 / 82. BD*( 1)Al 2 -Cl 5 3.53 0.47 0.037 33. LP ( 1)Br 8 / 36. RY*( 2)Al 1 1.57 1.06 0.036 33. LP ( 1)Br 8 / 45. RY*( 2)Al 2 1.57 1.06 0.036 33. LP ( 1)Br 8 / 73. RY*( 1)Br 8 1.01 12.65 0.102 33. LP ( 1)Br 8 / 76. RY*( 4)Br 8 0.93 8.16 0.078 34. LP ( 2)Br 8 / 37. RY*( 3)Al 1 0.98 0.92 0.027 34. LP ( 2)Br 8 / 46. RY*( 3)Al 2 0.98 0.92 0.027 34. LP ( 2)Br 8 / 53. RY*( 1)Cl 3 0.59 7.65 0.061 34. LP ( 2)Br 8 / 57. RY*( 1)Cl 4 0.59 7.65 0.061 34. LP ( 2)Br 8 / 61. RY*( 1)Cl 5 0.59 7.65 0.061 34. LP ( 2)Br 8 / 65. RY*( 1)Cl 6 0.59 7.65 0.061 34. LP ( 2)Br 8 / 77. BD*( 1)Al 1 -Cl 3 3.53 0.47 0.037 34. LP ( 2)Br 8 / 78. BD*( 1)Al 1 -Cl 6 3.53 0.47 0.037 34. LP ( 2)Br 8 / 81. BD*( 1)Al 2 -Cl 4 3.53 0.47 0.037 34. LP ( 2)Br 8 / 82. BD*( 1)Al 2 -Cl 5 3.53 0.47 0.037 79. BD*( 1)Al 1 -Br 7 / 36. RY*( 2)Al 1 0.95 0.46 0.064 79. BD*( 1)Al 1 -Br 7 / 69. RY*( 1)Br 7 0.93 12.05 0.354 79. BD*( 1)Al 1 -Br 7 / 72. RY*( 4)Br 7 0.72 7.56 0.247 79. BD*( 1)Al 1 -Br 7 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.12 0.037 79. BD*( 1)Al 1 -Br 7 / 78. BD*( 1)Al 1 -Cl 6 1.70 0.12 0.037 80. BD*( 1)Al 1 -Br 8 / 36. RY*( 2)Al 1 0.95 0.46 0.064 80. BD*( 1)Al 1 -Br 8 / 73. RY*( 1)Br 8 0.93 12.05 0.354 80. BD*( 1)Al 1 -Br 8 / 76. RY*( 4)Br 8 0.72 7.56 0.247 80. BD*( 1)Al 1 -Br 8 / 77. BD*( 1)Al 1 -Cl 3 1.70 0.12 0.037 80. BD*( 1)Al 1 -Br 8 / 78. BD*( 1)Al 1 -Cl 6 1.70 0.12 0.037 83. BD*( 1)Al 2 -Br 7 / 45. RY*( 2)Al 2 0.95 0.46 0.064 83. BD*( 1)Al 2 -Br 7 / 69. RY*( 1)Br 7 0.93 12.05 0.354 83. BD*( 1)Al 2 -Br 7 / 72. RY*( 4)Br 7 0.72 7.56 0.247 83. BD*( 1)Al 2 -Br 7 / 81. BD*( 1)Al 2 -Cl 4 1.70 0.12 0.037 83. BD*( 1)Al 2 -Br 7 / 82. BD*( 1)Al 2 -Cl 5 1.70 0.12 0.037 84. BD*( 1)Al 2 -Br 8 / 45. RY*( 2)Al 2 0.95 0.46 0.064 84. BD*( 1)Al 2 -Br 8 / 73. RY*( 1)Br 8 0.93 12.05 0.354 84. BD*( 1)Al 2 -Br 8 / 76. RY*( 4)Br 8 0.72 7.56 0.247 84. BD*( 1)Al 2 -Br 8 / 81. BD*( 1)Al 2 -Cl 4 1.70 0.12 0.037 84. BD*( 1)Al 2 -Br 8 / 82. BD*( 1)Al 2 -Cl 5 1.70 0.12 0.037 Natural Bond Orbitals (Summary): Principal Delocalizations NBO Occupancy Energy (geminal,vicinal,remote) ==================================================================================== Molecular unit 1 (Al2Cl4Br2) 1. BD ( 1)Al 1 -Cl 3 1.97352 -0.62657 79(g),80(g),78(g) 2. BD ( 1)Al 1 -Cl 6 1.97352 -0.62657 79(g),80(g),77(g) 3. BD ( 1)Al 1 -Br 7 1.95992 -0.54298 80(g),84(v),77(g),78(g) 49(v),83(g),81(v),82(v) 44(v) 4. BD ( 1)Al 1 -Br 8 1.95992 -0.54298 79(g),83(v),77(g),78(g) 49(v),84(g),81(v),82(v) 44(v) 5. BD ( 1)Al 2 -Cl 4 1.97352 -0.62657 83(g),84(g),82(g) 6. BD ( 1)Al 2 -Cl 5 1.97352 -0.62657 83(g),84(g),81(g) 7. BD ( 1)Al 2 -Br 7 1.95992 -0.54298 84(g),80(v),81(g),82(g) 40(v),79(g),77(v),78(v) 35(v) 8. BD ( 1)Al 2 -Br 8 1.95992 -0.54298 83(g),79(v),81(g),82(g) 40(v),80(g),77(v),78(v) 35(v) 9. CR ( 1)Al 1 2.00000 -55.51946 10. CR ( 2)Al 1 1.99964 -4.87451 83(v),84(v) 11. CR ( 3)Al 1 1.99994 -2.80874 12. CR ( 4)Al 1 1.99997 -2.80564 13. CR ( 5)Al 1 1.99993 -2.81030 14. CR ( 1)Al 2 2.00000 -55.51946 15. CR ( 2)Al 2 1.99964 -4.87451 79(v),80(v) 16. CR ( 3)Al 2 1.99994 -2.80874 17. CR ( 4)Al 2 1.99997 -2.80564 18. CR ( 5)Al 2 1.99993 -2.81030 19. LP ( 1)Cl 3 1.97942 -0.63459 37(v),78(v),53(g),39(v) 35(v),56(g) 20. LP ( 2)Cl 3 1.92433 -0.34113 78(v),79(v),80(v),35(v) 37(v),65(r),68(r) 21. LP ( 3)Cl 3 1.91902 -0.34284 79(v),80(v),36(v),38(v) 22. LP ( 1)Cl 4 1.97942 -0.63459 46(v),82(v),57(g),48(v) 44(v),60(g) 23. LP ( 2)Cl 4 1.92433 -0.34113 82(v),83(v),84(v),44(v) 46(v),61(r),64(r) 24. LP ( 3)Cl 4 1.91902 -0.34284 83(v),84(v),45(v),47(v) 25. LP ( 1)Cl 5 1.97942 -0.63459 46(v),81(v),61(g),48(v) 44(v),64(g) 26. LP ( 2)Cl 5 1.92433 -0.34113 81(v),83(v),84(v),44(v) 46(v),57(r),60(r) 27. LP ( 3)Cl 5 1.91902 -0.34284 83(v),84(v),45(v),47(v) 28. LP ( 1)Cl 6 1.97942 -0.63459 37(v),77(v),65(g),39(v) 35(v),68(g) 29. LP ( 2)Cl 6 1.92433 -0.34113 77(v),79(v),80(v),35(v) 37(v),53(r),56(r) 30. LP ( 3)Cl 6 1.91902 -0.34284 79(v),80(v),36(v),38(v) 31. LP ( 1)Br 7 1.97821 -0.60810 36(v),45(v),69(g),72(g) 32. LP ( 2)Br 7 1.94605 -0.36127 77(v),78(v),81(v),82(v) 37(v),46(v),53(r),57(r) 61(r),65(r) 33. LP ( 1)Br 8 1.97821 -0.60810 36(v),45(v),73(g),76(g) 34. LP ( 2)Br 8 1.94605 -0.36127 77(v),78(v),81(v),82(v) 37(v),46(v),53(r),57(r) 61(r),65(r) 35. RY*( 1)Al 1 0.02767 0.50309 36. RY*( 2)Al 1 0.02510 0.44897 37. RY*( 3)Al 1 0.02237 0.55792 38. RY*( 4)Al 1 0.00924 0.40859 39. RY*( 5)Al 1 0.00442 0.26548 40. RY*( 6)Al 1 0.00377 0.36151 41. RY*( 7)Al 1 0.00263 0.23865 42. RY*( 8)Al 1 0.00205 0.30786 43. RY*( 9)Al 1 0.00104 0.26916 44. RY*( 1)Al 2 0.02767 0.50309 45. RY*( 2)Al 2 0.02510 0.44897 46. RY*( 3)Al 2 0.02237 0.55792 47. RY*( 4)Al 2 0.00924 0.40859 48. RY*( 5)Al 2 0.00442 0.26548 49. RY*( 6)Al 2 0.00377 0.36151 50. RY*( 7)Al 2 0.00263 0.23865 51. RY*( 8)Al 2 0.00205 0.30786 52. RY*( 9)Al 2 0.00104 0.26916 53. RY*( 1)Cl 3 0.00025 7.28487 54. RY*( 2)Cl 3 0.00012 0.73064 55. RY*( 3)Cl 3 0.00007 0.77373 56. RY*( 4)Cl 3 0.00004 1.83542 57. RY*( 1)Cl 4 0.00025 7.28487 58. RY*( 2)Cl 4 0.00012 0.73064 59. RY*( 3)Cl 4 0.00007 0.77373 60. RY*( 4)Cl 4 0.00004 1.83542 61. RY*( 1)Cl 5 0.00025 7.28487 62. RY*( 2)Cl 5 0.00012 0.73064 63. RY*( 3)Cl 5 0.00007 0.77373 64. RY*( 4)Cl 5 0.00004 1.83542 65. RY*( 1)Cl 6 0.00025 7.28487 66. RY*( 2)Cl 6 0.00012 0.73064 67. RY*( 3)Cl 6 0.00007 0.77373 68. RY*( 4)Cl 6 0.00004 1.83542 69. RY*( 1)Br 7 0.00027 12.03860 70. RY*( 2)Br 7 0.00025 0.56297 71. RY*( 3)Br 7 0.00015 0.70239 72. RY*( 4)Br 7 0.00001 7.55549 73. RY*( 1)Br 8 0.00027 12.03860 74. RY*( 2)Br 8 0.00025 0.56297 75. RY*( 3)Br 8 0.00015 0.70239 76. RY*( 4)Br 8 0.00001 7.55549 77. BD*( 1)Al 1 -Cl 3 0.08910 0.11067 78. BD*( 1)Al 1 -Cl 6 0.08910 0.11067 79. BD*( 1)Al 1 -Br 7 0.14287 -0.00816 83(g),84(v),80(g),77(g) 78(g),69(g),36(g),72(g) 80. BD*( 1)Al 1 -Br 8 0.14287 -0.00816 84(g),79(g),83(v),77(g) 78(g),73(g),36(g),76(g) 81. BD*( 1)Al 2 -Cl 4 0.08910 0.11067 82. BD*( 1)Al 2 -Cl 5 0.08910 0.11067 83. BD*( 1)Al 2 -Br 7 0.14287 -0.00816 79(g),84(g),80(v),81(g) 82(g),69(g),45(g),72(g) 84. BD*( 1)Al 2 -Br 8 0.14287 -0.00816 80(g),79(v),83(g),81(g) 82(g),73(g),45(g),76(g) ------------------------------- Total Lewis 162.87233 ( 99.3124%) Valence non-Lewis 0.92786 ( 0.5658%) Rydberg non-Lewis 0.19981 ( 0.1218%) ------------------------------- Total unit 1 164.00000 (100.0000%) Charge unit 1 0.00000 8 Symmetry operations used in ECPInt. ECPInt: NShTT= 595 NPrTT= 2563 LenC2= 595 LenP2D= 2208. LDataN: DoStor=T MaxTD1= 7 Len= 274 Calling FoFJK, ICntrl= 100127 FMM=F ISym2X=1 I1Cent= 0 IOpClX= 0 NMat=1 NMatS=1 NMatT=0. Full mass-weighted force constant matrix: Low frequencies --- -1.1123 0.0001 0.0007 0.0007 1.0417 1.8073 Low frequencies --- 16.1837 62.5427 84.8372 Diagonal vibrational polarizability: 105.6719897 91.5806337 57.0734117 Harmonic frequencies (cm**-1), IR intensities (KM/Mole), Raman scattering activities (A**4/AMU), depolarization ratios for plane and unpolarized incident light, reduced masses (AMU), force constants (mDyne/A), and normal coordinates: 1 2 3 B2U AU B3G Frequencies -- 16.1837 62.5427 84.8372 Red. masses -- 41.0342 34.9689 47.8338 Frc consts -- 0.0063 0.0806 0.2028 IR Inten -- 0.5749 0.0000 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 2 13 0.00 0.06 0.00 0.00 0.00 0.00 0.00 0.00 0.00 3 17 0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 -0.42 4 17 0.37 0.27 0.00 0.00 0.00 0.50 0.00 0.00 0.42 5 17 -0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 -0.42 6 17 -0.37 0.27 0.00 0.00 0.00 -0.50 0.00 0.00 0.42 7 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 -0.38 0.00 8 35 0.00 -0.26 0.00 0.00 0.00 0.00 0.00 0.38 0.00 4 5 6 AG B1U B1G Frequencies -- 86.7093 106.0208 110.1029 Red. masses -- 36.0933 44.2748 32.7347 Frc consts -- 0.1599 0.2932 0.2338 IR Inten -- 0.0000 6.9006 0.0000 Atom AN X Y Z X Y Z X Y Z 1 13 -0.20 0.00 0.00 0.00 0.00 -0.15 0.00 -0.37 0.00 2 13 0.20 0.00 0.00 0.00 0.00 -0.15 0.00 0.37 0.00 3 17 -0.45 -0.13 0.00 0.00 0.00 0.43 0.39 -0.17 0.00 4 17 0.45 0.13 0.00 0.00 0.00 0.43 -0.39 0.17 0.00 5 17 0.45 -0.13 0.00 0.00 0.00 0.43 0.39 0.17 0.00 6 17 -0.45 0.13 0.00 0.00 0.00 0.43 -0.39 -0.17 0.00 7 35 0.00 0.00 -0.14 0.00 0.00 -0.33 0.00 0.00 0.00 8 35 0.00 0.00 0.14 0.00 0.00 -0.33 0.00 0.00 0.00 7 8 9 B3U B2G B2U Frequencies -- 124.7314 132.7216 137.3199 Red. masses -- 40.8825 47.0120 39.3221 Frc consts -- 0.3747 0.4879 0.4369 IR Inten -- 9.9219 0.0000 7.2644 Atom AN X Y Z X Y Z X Y Z 1 13 0.14 0.00 0.00 0.00 0.00 -0.30 0.00 0.34 0.00 2 13 0.14 0.00 0.00 0.00 0.00 0.30 0.00 0.34 0.00 3 17 -0.35 -0.28 0.00 0.00 0.00 0.36 -0.36 0.17 0.00 4 17 -0.35 -0.28 0.00 0.00 0.00 -0.36 -0.36 0.17 0.00 5 17 -0.35 0.28 0.00 0.00 0.00 -0.36 0.36 0.17 0.00 6 17 -0.35 0.28 0.00 0.00 0.00 0.36 0.36 0.17 0.00 7 35 0.27 0.00 0.00 -0.39 0.00 0.00 0.00 -0.27 0.00 8 35 0.27 0.00 0.00 0.39 0.00 0.00 0.00 -0.27 0.00 10 11 12 AG B2G B3U Frequencies -- 162.6263 202.0331 241.1142 Red. masses -- 53.2602 30.9411 37.2258 Frc consts -- 0.8299 0.7441 1.2751 IR Inten -- 0.0000 0.0000 95.9951 Atom AN X Y Z X Y Z X Y Z 1 13 0.29 0.00 0.00 0.00 0.00 0.68 0.46 0.00 0.00 2 13 -0.29 0.00 0.00 0.00 0.00 -0.68 0.46 0.00 0.00 3 17 -0.14 -0.27 0.00 0.00 0.00 -0.02 0.11 -0.32 0.00 4 17 0.14 0.27 0.00 0.00 0.00 0.02 0.11 -0.32 0.00 5 17 0.14 -0.27 0.00 0.00 0.00 0.02 0.11 0.32 0.00 6 17 -0.14 0.27 0.00 0.00 0.00 -0.02 0.11 0.32 0.00 7 35 0.00 0.00 0.47 -0.19 0.00 0.00 -0.25 0.00 0.00 8 35 0.00 0.00 -0.47 0.19 0.00 0.00 -0.25 0.00 0.00 13 14 15 AG B1U B3U Frequencies -- 246.2559 346.5800 464.0919 Red. masses -- 36.9874 30.3066 30.4361 Frc consts -- 1.3215 2.1448 3.8623 IR Inten -- 0.0000 181.0047 352.7379 Atom AN X Y Z X Y Z X Y Z 1 13 -0.43 0.00 0.00 0.00 0.00 0.68 0.54 0.00 0.00 2 13 0.43 0.00 0.00 0.00 0.00 0.68 0.54 0.00 0.00 3 17 -0.11 0.34 0.00 0.00 0.00 -0.06 -0.17 0.28 0.00 4 17 0.11 -0.34 0.00 0.00 0.00 -0.06 -0.17 0.28 0.00 5 17 0.11 0.34 0.00 0.00 0.00 -0.06 -0.17 -0.28 0.00 6 17 -0.11 -0.34 0.00 0.00 0.00 -0.06 -0.17 -0.28 0.00 7 35 0.00 0.00 0.24 0.00 0.00 -0.18 -0.03 0.00 0.00 8 35 0.00 0.00 -0.24 0.00 0.00 -0.18 -0.03 0.00 0.00 16 17 18 AG B1G B2U Frequencies -- 490.2387 599.5362 607.2270 Red. masses -- 29.9316 29.1458 29.0882 Frc consts -- 4.2383 6.1724 6.3193 IR Inten -- 0.0000 0.0000 303.3269 Atom AN X Y Z X Y Z X Y Z 1 13 0.57 0.00 0.00 0.00 0.60 0.00 0.00 0.61 0.00 2 13 -0.57 0.00 0.00 0.00 -0.60 0.00 0.00 0.61 0.00 3 17 -0.16 0.25 0.00 0.12 -0.23 0.00 0.12 -0.23 0.00 4 17 0.16 -0.25 0.00 -0.12 0.23 0.00 0.12 -0.23 0.00 5 17 0.16 0.25 0.00 0.12 0.23 0.00 -0.12 -0.23 0.00 6 17 -0.16 -0.25 0.00 -0.12 -0.23 0.00 -0.12 -0.23 0.00 7 35 0.00 0.00 -0.03 0.00 0.00 0.00 0.00 -0.01 0.00 8 35 0.00 0.00 0.03 0.00 0.00 0.00 0.00 -0.01 0.00 ------------------- - Thermochemistry - ------------------- Temperature 298.150 Kelvin. Pressure 1.00000 Atm. Atom 1 has atomic number 13 and mass 26.98154 Atom 2 has atomic number 13 and mass 26.98154 Atom 3 has atomic number 17 and mass 34.96885 Atom 4 has atomic number 17 and mass 34.96885 Atom 5 has atomic number 17 and mass 34.96885 Atom 6 has atomic number 17 and mass 34.96885 Atom 7 has atomic number 35 and mass 78.91834 Atom 8 has atomic number 35 and mass 78.91834 Molecular mass: 351.67517 amu. Principal axes and moments of inertia in atomic units: 1 2 3 Eigenvalues -- 3483.209956060.124176178.93767 X 1.00000 0.00000 0.00000 Y 0.00000 0.00000 1.00000 Z 0.00000 1.00000 0.00000 This molecule is an asymmetric top. Rotational symmetry number 4. Warning -- assumption of classical behavior for rotation may cause significant error Rotational temperatures (Kelvin) 0.02487 0.01429 0.01402 Rotational constants (GHZ): 0.51813 0.29781 0.29208 Zero-point vibrational energy 25246.4 (Joules/Mol) 6.03404 (Kcal/Mol) Warning -- explicit consideration of 18 degrees of freedom as vibrations may cause significant error Vibrational temperatures: 23.28 89.98 122.06 124.76 152.54 (Kelvin) 158.41 179.46 190.96 197.57 233.98 290.68 346.91 354.31 498.65 667.72 705.34 862.60 873.66 Zero-point correction= 0.009616 (Hartree/Particle) Thermal correction to Energy= 0.022491 Thermal correction to Enthalpy= 0.023435 Thermal correction to Gibbs Free Energy= -0.033560 Sum of electronic and zero-point Energies= -571.423208 Sum of electronic and thermal Energies= -571.410333 Sum of electronic and thermal Enthalpies= -571.409388 Sum of electronic and thermal Free Energies= -571.466384 E (Thermal) CV S KCal/Mol Cal/Mol-Kelvin Cal/Mol-Kelvin Total 14.113 36.993 119.956 Electronic 0.000 0.000 0.000 Translational 0.889 2.981 43.467 Rotational 0.889 2.981 30.478 Vibrational 12.336 31.032 46.011 Vibration 1 0.593 1.986 7.055 Vibration 2 0.597 1.972 4.375 Vibration 3 0.601 1.960 3.776 Vibration 4 0.601 1.958 3.733 Vibration 5 0.605 1.944 3.341 Vibration 6 0.606 1.941 3.267 Vibration 7 0.610 1.928 3.026 Vibration 8 0.613 1.921 2.906 Vibration 9 0.614 1.916 2.841 Vibration 10 0.623 1.888 2.519 Vibration 11 0.639 1.837 2.115 Vibration 12 0.658 1.777 1.795 Vibration 13 0.661 1.769 1.757 Vibration 14 0.725 1.582 1.182 Vibration 15 0.822 1.330 0.754 Vibration 16 0.846 1.272 0.683 Vibration 17 0.958 1.033 0.450 Vibration 18 0.966 1.016 0.437 Q Log10(Q) Ln(Q) Total Bot 0.273232D+16 15.436531 35.543926 Total V=0 0.723616D+20 19.859508 45.728208 Vib (Bot) 0.103131D+02 1.013389 2.333415 Vib (Bot) 1 0.128013D+02 1.107254 2.549547 Vib (Bot) 2 0.330079D+01 0.518618 1.194163 Vib (Bot) 3 0.242564D+01 0.384827 0.886097 Vib (Bot) 4 0.237253D+01 0.375212 0.863958 Vib (Bot) 5 0.193341D+01 0.286324 0.659286 Vib (Bot) 6 0.186015D+01 0.269547 0.620655 Vib (Bot) 7 0.163655D+01 0.213930 0.492591 Vib (Bot) 8 0.153498D+01 0.186102 0.428517 Vib (Bot) 9 0.148181D+01 0.170791 0.393261 Vib (Bot) 10 0.124212D+01 0.094163 0.216818 Vib (Bot) 11 0.986174D+00 -0.006047 -0.013923 Vib (Bot) 12 0.812815D+00 -0.090009 -0.207252 Vib (Bot) 13 0.793954D+00 -0.100205 -0.230730 Vib (Bot) 14 0.533521D+00 -0.272848 -0.628257 Vib (Bot) 15 0.365254D+00 -0.437405 -1.007163 Vib (Bot) 16 0.338144D+00 -0.470898 -1.084282 Vib (Bot) 17 0.249178D+00 -0.603491 -1.389589 Vib (Bot) 18 0.244075D+00 -0.612477 -1.410281 Vib (V=0) 0.273128D+06 5.436367 12.517697 Vib (V=0) 1 0.133111D+02 1.124213 2.588595 Vib (V=0) 2 0.383845D+01 0.584156 1.345068 Vib (V=0) 3 0.297664D+01 0.473726 1.090795 Vib (V=0) 4 0.292465D+01 0.466074 1.073174 Vib (V=0) 5 0.249702D+01 0.397422 0.915097 Vib (V=0) 6 0.242617D+01 0.384922 0.886315 Vib (V=0) 7 0.221123D+01 0.344634 0.793548 Vib (V=0) 8 0.211436D+01 0.325179 0.748753 Vib (V=0) 9 0.206389D+01 0.314686 0.724592 Vib (V=0) 10 0.183898D+01 0.264576 0.609209 Vib (V=0) 11 0.160568D+01 0.205660 0.473550 Vib (V=0) 12 0.145429D+01 0.162651 0.374517 Vib (V=0) 13 0.143828D+01 0.157842 0.363445 Vib (V=0) 14 0.123119D+01 0.090327 0.207984 Vib (V=0) 15 0.111920D+01 0.048908 0.112615 Vib (V=0) 16 0.110361D+01 0.042815 0.098584 Vib (V=0) 17 0.105865D+01 0.024752 0.056994 Vib (V=0) 18 0.105639D+01 0.023825 0.054860 Electronic 0.100000D+01 0.000000 0.000000 Translational 0.259220D+09 8.413668 19.373186 Rotational 0.102205D+07 6.009474 13.837325 ***** Axes restored to original set ***** ------------------------------------------------------------------- Center Atomic Forces (Hartrees/Bohr) Number Number X Y Z ------------------------------------------------------------------- 1 13 0.000003370 0.000000000 0.000000000 2 13 -0.000003370 0.000000000 0.000000000 3 17 -0.000002280 -0.000043270 0.000000000 4 17 0.000002280 0.000043270 0.000000000 5 17 0.000002280 -0.000043270 0.000000000 6 17 -0.000002280 0.000043270 0.000000000 7 35 0.000000000 0.000000000 -0.000007293 8 35 0.000000000 0.000000000 0.000007293 ------------------------------------------------------------------- Cartesian Forces: Max 0.000043270 RMS 0.000017841 FormGI is forming the generalized inverse of G from B-inverse, IUseBI=4. GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad Berny optimization. Internal Forces: Max 0.000044680 RMS 0.000020168 Search for a local minimum. Step number 1 out of a maximum of 2 All quantities printed in internal units (Hartrees-Bohrs-Radians) Second derivative matrix not updated -- analytic derivatives used. ITU= 0 Eigenvalues --- 0.00161 0.02391 0.03251 0.03700 0.03883 Eigenvalues --- 0.04703 0.05538 0.06141 0.06198 0.06905 Eigenvalues --- 0.07073 0.08587 0.08919 0.10657 0.16325 Eigenvalues --- 0.16470 0.16971 0.17273 Angle between quadratic step and forces= 24.23 degrees. Linear search not attempted -- first point. Iteration 1 RMS(Cart)= 0.00052290 RMS(Int)= 0.00000009 Iteration 2 RMS(Cart)= 0.00000010 RMS(Int)= 0.00000001 ClnCor: largest displacement from symmetrization is 1.26D-10 for atom 4. Variable Old X -DE/DX Delta X Delta X Delta X New X (Linear) (Quad) (Total) R1 3.98207 -0.00004 0.00000 -0.00020 -0.00020 3.98187 R2 3.98207 -0.00004 0.00000 -0.00020 -0.00020 3.98187 R3 4.69341 0.00000 0.00000 -0.00008 -0.00008 4.69333 R4 4.69341 0.00000 0.00000 -0.00008 -0.00008 4.69333 R5 3.98207 -0.00004 0.00000 -0.00020 -0.00020 3.98187 R6 3.98207 -0.00004 0.00000 -0.00020 -0.00020 3.98187 R7 4.69341 0.00000 0.00000 -0.00008 -0.00008 4.69333 R8 4.69341 0.00000 0.00000 -0.00008 -0.00008 4.69333 A1 2.11399 -0.00004 0.00000 -0.00073 -0.00073 2.11326 A2 1.91901 0.00002 0.00000 0.00025 0.00025 1.91926 A3 1.91901 0.00002 0.00000 0.00025 0.00025 1.91926 A4 1.91901 0.00002 0.00000 0.00025 0.00025 1.91926 A5 1.91901 0.00002 0.00000 0.00025 0.00025 1.91926 A6 1.60681 -0.00001 0.00000 -0.00007 -0.00007 1.60674 A7 2.11399 -0.00004 0.00000 -0.00073 -0.00073 2.11326 A8 1.91901 0.00002 0.00000 0.00025 0.00025 1.91926 A9 1.91901 0.00002 0.00000 0.00025 0.00025 1.91926 A10 1.91901 0.00002 0.00000 0.00025 0.00025 1.91926 A11 1.91901 0.00002 0.00000 0.00025 0.00025 1.91926 A12 1.60681 -0.00001 0.00000 -0.00007 -0.00007 1.60674 A13 1.53479 0.00001 0.00000 0.00007 0.00007 1.53486 A14 1.53479 0.00001 0.00000 0.00007 0.00007 1.53486 D1 -1.95662 -0.00002 0.00000 -0.00029 -0.00029 -1.95691 D2 1.95662 0.00002 0.00000 0.00029 0.00029 1.95691 D3 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D4 1.95662 0.00002 0.00000 0.00029 0.00029 1.95691 D5 -1.95662 -0.00002 0.00000 -0.00029 -0.00029 -1.95691 D6 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D7 -1.95662 -0.00002 0.00000 -0.00029 -0.00029 -1.95691 D8 1.95662 0.00002 0.00000 0.00029 0.00029 1.95691 D9 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 D10 1.95662 0.00002 0.00000 0.00029 0.00029 1.95691 D11 -1.95662 -0.00002 0.00000 -0.00029 -0.00029 -1.95691 D12 0.00000 0.00000 0.00000 0.00000 0.00000 0.00000 Item Value Threshold Converged? Maximum Force 0.000045 0.000450 YES RMS Force 0.000020 0.000300 YES Maximum Displacement 0.001233 0.001800 YES RMS Displacement 0.000523 0.001200 YES Predicted change in Energy=-8.341772D-08 Optimization completed. -- Stationary point found. ---------------------------- ! Optimized Parameters ! ! (Angstroms and Degrees) ! -------------------------- -------------------------- ! Name Definition Value Derivative Info. ! -------------------------------------------------------------------------------- ! R1 R(1,3) 2.1072 -DE/DX = 0.0 ! ! R2 R(1,6) 2.1072 -DE/DX = 0.0 ! ! R3 R(1,7) 2.4836 -DE/DX = 0.0 ! ! R4 R(1,8) 2.4836 -DE/DX = 0.0 ! ! R5 R(2,4) 2.1072 -DE/DX = 0.0 ! ! R6 R(2,5) 2.1072 -DE/DX = 0.0 ! ! R7 R(2,7) 2.4836 -DE/DX = 0.0 ! ! R8 R(2,8) 2.4836 -DE/DX = 0.0 ! ! A1 A(3,1,6) 121.1226 -DE/DX = 0.0 ! ! A2 A(3,1,7) 109.9515 -DE/DX = 0.0 ! ! A3 A(3,1,8) 109.9515 -DE/DX = 0.0 ! ! A4 A(6,1,7) 109.9515 -DE/DX = 0.0 ! ! A5 A(6,1,8) 109.9515 -DE/DX = 0.0 ! ! A6 A(7,1,8) 92.0633 -DE/DX = 0.0 ! ! A7 A(4,2,5) 121.1226 -DE/DX = 0.0 ! ! A8 A(4,2,7) 109.9515 -DE/DX = 0.0 ! ! A9 A(4,2,8) 109.9515 -DE/DX = 0.0 ! ! A10 A(5,2,7) 109.9515 -DE/DX = 0.0 ! ! A11 A(5,2,8) 109.9515 -DE/DX = 0.0 ! ! A12 A(7,2,8) 92.0633 -DE/DX = 0.0 ! ! A13 A(1,7,2) 87.9367 -DE/DX = 0.0 ! ! A14 A(1,8,2) 87.9367 -DE/DX = 0.0 ! ! D1 D(3,1,7,2) -112.1062 -DE/DX = 0.0 ! ! D2 D(6,1,7,2) 112.1062 -DE/DX = 0.0 ! ! D3 D(8,1,7,2) 0.0 -DE/DX = 0.0 ! ! D4 D(3,1,8,2) 112.1062 -DE/DX = 0.0 ! ! D5 D(6,1,8,2) -112.1062 -DE/DX = 0.0 ! ! D6 D(7,1,8,2) 0.0 -DE/DX = 0.0 ! ! D7 D(4,2,7,1) -112.1062 -DE/DX = 0.0 ! ! D8 D(5,2,7,1) 112.1062 -DE/DX = 0.0 ! ! D9 D(8,2,7,1) 0.0 -DE/DX = 0.0 ! ! D10 D(4,2,8,1) 112.1062 -DE/DX = 0.0 ! ! D11 D(5,2,8,1) -112.1062 -DE/DX = 0.0 ! ! D12 D(7,2,8,1) 0.0 -DE/DX = 0.0 ! -------------------------------------------------------------------------------- GradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGradGrad 1|1| IMPERIAL COLLEGE-SKCH-135-020|Freq|RB3LYP|Gen|Al2Br2Cl4|JC8717|02 -May-2019|0||#N Geom=AllCheck Guess=TCheck SCRF=Check GenChk RB3LYP/Ch kBas Freq||BRIDGE 1||0,1|Al,-1.7242996822,0.,0.|Al,1.7242996822,0.,0.| Cl,-2.7599814014,1.8351392689,0.|Cl,2.7599814014,-1.8351392689,0.|Cl,2 .7599814014,1.8351392689,0.|Cl,-2.7599814014,-1.8351392689,0.|Br,0.,0. ,1.7875386598|Br,0.,0.,-1.7875386598||Version=EM64W-G09RevD.01|State=1 -AG|HF=-571.4328235|RMSD=1.381e-010|RMSF=1.784e-005|ZeroPoint=0.009615 9|Thermal=0.0224909|Dipole=0.,0.,0.|DipoleDeriv=2.2821029,0.,0.,0.,1.8 132871,0.,0.,0.,1.4834404,2.2821029,0.,0.,0.,1.8132871,0.,0.,0.,1.4834 404,-0.6443765,0.215481,0.,0.3229339,-0.7729297,0.,0.,0.,-0.365399,-0. 6443765,0.215481,0.,0.3229339,-0.7729297,0.,0.,0.,-0.365399,-0.6443765 ,-0.215481,0.,-0.3229339,-0.7729297,0.,0.,0.,-0.365399,-0.6443765,-0.2 15481,0.,-0.3229339,-0.7729297,0.,0.,0.,-0.365399,-0.9933498,0.,0.,0., -0.2674278,0.,0.,0.,-0.7526425,-0.9933498,0.,0.,0.,-0.2674278,0.,0.,0. ,-0.7526425|Polar=113.3595522,0.,95.9916604,0.,0.,81.017381|PG=D02H [C 2(Al1.Al1),C2"(Br1.Br1),SG"(Cl4)]|NImag=0||0.14687104,0.,0.25545851,0. ,0.,0.06817476,-0.01507302,0.,0.,0.14687104,0.,0.00489878,0.,0.,0.2554 5852,0.,0.,0.03280380,0.,0.,0.06817476,-0.04433499,0.06239226,0.,0.002 56321,-0.00007655,0.,0.04836631,0.05963436,-0.12103656,0.,-0.00203293, -0.00124084,0.,-0.06713190,0.12834560,0.,0.,-0.00883968,0.,0.,-0.00460 664,0.,0.,0.00770375,0.00256321,-0.00007655,0.,-0.04433499,0.06239226, 0.,-0.00060448,0.00052593,0.,0.04836631,-0.00203293,-0.00124084,0.,0.0 5963436,-0.12103656,0.,0.00052593,-0.00012280,0.,-0.06713190,0.1283456 0,0.,0.,-0.00460664,0.,0.,-0.00883968,0.,0.,0.00072936,0.,0.,0.0077037 5,0.00256321,0.00007655,0.,-0.04433499,-0.06239226,0.,-0.00062370,0.00 047744,0.,0.00244103,0.00236200,0.,0.04836631,0.00203293,-0.00124084,0 .,-0.05963436,-0.12103656,0.,-0.00047744,0.00088297,0.,-0.00236200,-0. 00651256,0.,0.06713190,0.12834560,0.,0.,-0.00460664,0.,0.,-0.00883968, 0.,0.,0.00060746,0.,0.,0.00264927,0.,0.,0.00770375,-0.04433499,-0.0623 9226,0.,0.00256321,0.00007655,0.,0.00244103,0.00236200,0.,-0.00062370, 0.00047744,0.,-0.00060448,-0.00052593,0.,0.04836631,-0.05963436,-0.121 03656,0.,0.00203293,-0.00124084,0.,-0.00236200,-0.00651256,0.,-0.00047 744,0.00088297,0.,-0.00052593,-0.00012280,0.,0.06713190,0.12834560,0., 0.,-0.00883968,0.,0.,-0.00460664,0.,0.,0.00264927,0.,0.,0.00060746,0., 0.,0.00072936,0.,0.,0.00770375,-0.02412723,0.,-0.01052544,-0.02412723, 0.,0.01052544,-0.00390369,0.00308254,-0.00492111,-0.00390369,0.0030825 4,0.00492111,-0.00390369,-0.00308254,0.00492111,-0.00390369,-0.0030825 4,-0.00492111,0.05728607,0.,-0.00790124,0.,0.,-0.00790124,0.,0.0035648 5,-0.00015790,0.00252668,0.00356485,-0.00015790,-0.00252668,-0.0035648 5,-0.00015790,0.00252668,-0.00356485,-0.00015790,-0.00252668,0.,0.0134 0357,-0.01997921,0.,-0.03704296,0.01997921,0.,-0.03704296,-0.00197754, 0.00043487,0.00087824,0.00197754,-0.00043487,0.00087824,0.00197754,0.0 0043487,0.00087824,-0.00197754,-0.00043487,0.00087824,0.,0.,0.08658363 ,-0.02412723,0.,0.01052544,-0.02412723,0.,-0.01052544,-0.00390369,0.00 308254,0.00492111,-0.00390369,0.00308254,-0.00492111,-0.00390369,-0.00 308254,-0.00492111,-0.00390369,-0.00308254,0.00492111,0.00658317,0.,0. ,0.05728607,0.,-0.00790124,0.,0.,-0.00790124,0.,0.00356485,-0.00015790 ,-0.00252668,0.00356485,-0.00015790,0.00252668,-0.00356485,-0.00015790 ,-0.00252668,-0.00356485,-0.00015790,0.00252668,0.,0.00303053,0.,0.,0. 01340357,0.01997921,0.,-0.03704296,-0.01997921,0.,-0.03704296,0.001977 54,-0.00043487,0.00087824,-0.00197754,0.00043487,0.00087824,-0.0019775 4,-0.00043487,0.00087824,0.00197754,0.00043487,0.00087824,0.,0.,-0.016 01069,0.,0.,0.08658363||-0.00000337,0.,0.,0.00000337,0.,0.,0.00000228, 0.00004327,0.,-0.00000228,-0.00004327,0.,-0.00000228,0.00004327,0.,0.0 0000228,-0.00004327,0.,0.,0.,0.00000729,0.,0.,-0.00000729|||@ EVERY WORD THAT YOU WRITE IS A BLOW THAT SMITES THE DEVIL. -- ST. BERNARD OF CLAIRVAUX Job cpu time: 0 days 0 hours 0 minutes 38.0 seconds. File lengths (MBytes): RWF= 8 Int= 0 D2E= 0 Chk= 2 Scr= 1 Normal termination of Gaussian 09 at Thu May 02 15:16:45 2019.